3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 533046
• 分子式: C33H41ClFN5O
• 平均质量: 578.1629432
• 单一同位素质量: 577.29836686
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(Cl)cc2)CCC(=O)N(CCc2ncccc2)C)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CC[C@H]([C@H](C1)CCC(=O)N(CCc1ccccn1)C)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C33H41ClFN5O/c1-37(18-15-29-6-4-5-17-36-29)33(41)14-11-27-25-38(24-26-9-12-28(34)13-10-26)19-16-31(27)39-20-22-40(23-21-39)32-8-3-2-7-30(32)35/h2-10,12-13,17,27,31H,11,14-16,18-25H2,1H3/t27-,31+/m0/s1
• InChIKey: DOFPHZCLNSMITD-JTSJOTPCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-{(3S*,4R*)-1-(4-chlorobenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1152124
• LogD (pH = 7.4): 3.6440082
• Log P: 4.940349
• 摩尔折射率: 165.1539 cm^3
• 极化性: 63.536636 Å^3
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -5.52
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 10