1-(4-{2-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-4-chlorophenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 551169
• 分子式: C23H31ClN2O3
• 平均质量: 418.95684
• 单一同位素质量: 418.20232054
• SMILES: c1(C(=O)N2C[C@H]3[C@H](CC2)CCCC3)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CC[C@H]2[C@H](C1)CCCC2)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H31ClN2O3/c1-16(27)25-12-9-20(10-13-25)29-22-7-6-19(24)14-21(22)23(28)26-11-8-17-4-2-3-5-18(17)15-26/h6-7,14,17-18,20H,2-5,8-13,15H2,1H3/t17-,18-/m0/s1
• InChIKey: GYUUZRZMLOXFNJ-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-4-chlorophenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-[(4aS,8aR)-octahydro-1H-isoquinoline-2-carbonyl]-4-chlorophenoxy}piperidin-1-yl)ethanone
• 别名: (4aS*,8aR*)-2-{2-[(1-acetyl-4-piperidinyl)oxy]-5-chlorobenzoyl}decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8990815
• LogD (pH = 7.4): 2.8990817
• Log P: 2.8990817
• 摩尔折射率: 114.4821 cm^3
• 极化性: 44.20652 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.82
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3