1-(azepan-1-yl)-3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propan-1-one

• ChemBase编号: 581289
• 分子式: C31H42ClFN4O
• 平均质量: 541.1427832
• 单一同位素质量: 540.30311788
• SMILES: N1([C@H]2[C@H](CN(Cc3c(Cl)cccc3)CC2)CCC(=O)N2CCCCCC2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCCCCC1)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1Cl
• InChI: InChI=1S/C31H42ClFN4O/c32-27-10-4-3-9-25(27)23-34-18-15-29(26(24-34)13-14-31(38)37-16-7-1-2-8-17-37)35-19-21-36(22-20-35)30-12-6-5-11-28(30)33/h3-6,9-12,26,29H,1-2,7-8,13-24H2/t26-,29+/m0/s1
• InChIKey: GPQPRKKANMPAOB-LITSAYRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(azepan-1-yl)-3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propan-1-one
• 别名: 1-(3-{(3S*,4R*)-1-(2-chlorobenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}propanoyl)azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6410775
• LogD (pH = 7.4): 4.122893
• Log P: 5.4099984
• 摩尔折射率: 155.264 cm^3
• 极化性: 59.642445 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.5
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 7