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

• ChemBase编号: 582987
• 分子式: C32H45ClFN5O2
• 平均质量: 586.1834032
• 单一同位素质量: 585.32458161
• SMILES: N1([C@H]2[C@H](CN(Cc3c(Cl)cccc3)CC2)CCC(=O)NCCCN2CCOCC2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1Cl)NCCCN1CCOCC1
• InChI: InChI=1S/C32H45ClFN5O2/c33-28-7-2-1-6-26(28)24-37-15-12-30(38-16-18-39(19-17-38)31-9-4-3-8-29(31)34)27(25-37)10-11-32(40)35-13-5-14-36-20-22-41-23-21-36/h1-4,6-9,27,30H,5,10-25H2,(H,35,40)/t27-,30+/m0/s1
• InChIKey: BPGZSWCXZXVAQQ-BHBYDHKZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.305322
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5305927
• LogD (pH = 7.4): 2.317724
• Log P: 3.7514915
• 摩尔折射率: 165.5833 cm^3
• 极化性: 63.708748 Å^3
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.44
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 11