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

• ChemBase编号: 715411
• 分子式: C32H45ClFN5O
• 平均质量: 570.1840032
• 单一同位素质量: 569.32966699
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(Cl)cc2)CCC(=O)N(C2CCN(CC2)C)C)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C32H45ClFN5O/c1-35-16-13-28(14-17-35)36(2)32(40)12-9-26-24-37(23-25-7-10-27(33)11-8-25)18-15-30(26)38-19-21-39(22-20-38)31-6-4-3-5-29(31)34/h3-8,10-11,26,28,30H,9,12-24H2,1-2H3/t26-,30+/m0/s1
• InChIKey: JYRZUHPAQSXEJT-FREGXXQWSA-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-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-{(3S*,4R*)-1-(4-chlorobenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5602243
• LogD (pH = 7.4): 1.6657408
• Log P: 4.14187
• 摩尔折射率: 163.9721 cm^3
• 极化性: 63.006474 Å^3
• 极化表面积: 33.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.68
• 极化表面积: 33.27 Å^2
• 可自由旋转的化学键: 8