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

• ChemBase编号: 445482
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: N1(C[C@H]([C@H](N2CCCCCC2)CC1)O)C1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)C1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C23H37N3O/c1-19-7-6-8-21(17-19)24-14-9-20(10-15-24)26-16-11-22(23(27)18-26)25-12-4-2-3-5-13-25/h6-8,17,20,22-23,27H,2-5,9-16,18H2,1H3/t22-,23-/m1/s1
• InChIKey: DTDDHZFEZRPDEL-DHIUTWEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2243595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0934386
• LogD (pH = 7.4): 0.21591464
• Log P: 3.2529635
• 摩尔折射率: 114.2701 cm^3
• 极化性: 44.208332 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: 4.17
• LOG S: -3.61
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3