(3R,4R)-4-(azepan-1-yl)-1-[1-(2,3-dimethylphenyl)piperidin-4-yl]piperidin-3-ol

• ChemBase编号: 816390
• 分子式: C24H39N3O
• 平均质量: 385.58596
• 单一同位素质量: 385.30931288
• SMILES: N1(C[C@H]([C@H](N2CCCCCC2)CC1)O)C1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)C1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C24H39N3O/c1-19-8-7-9-22(20(19)2)26-15-10-21(11-16-26)27-17-12-23(24(28)18-27)25-13-5-3-4-6-14-25/h7-9,21,23-24,28H,3-6,10-18H2,1-2H3/t23-,24-/m1/s1
• InChIKey: KRXZCAYCRFNVRP-DNQXCXABSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-[1-(2,3-dimethylphenyl)piperidin-4-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-[1-(2,3-dimethylphenyl)piperidin-4-yl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1'-(2,3-dimethylphenyl)-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.224362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5934955
• LogD (pH = 7.4): 0.7252283
• Log P: 3.7663848
• 摩尔折射率: 119.3113 cm^3
• 极化性: 45.97433 Å^3
• 极化表面积: 29.95 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: 1
• Log P: 4.62
• LOG S: -4.07
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3