(3R,4R)-1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase编号: 483612
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)Cc1cc(c(OC(C)C)cc1)CO
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C24H35N3O3/c1-18(2)30-24-8-7-19(14-20(24)17-28)15-27-13-10-22(23(29)16-27)26(3)12-9-21-6-4-5-11-25-21/h4-8,11,14,18,22-23,28-29H,9-10,12-13,15-17H2,1-3H3/t22-,23-/m1/s1
• InChIKey: ABEQMYIYALTVED-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[3-(hydroxymethyl)-4-isopropoxyphenyl]methyl}-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• 别名: (3R*,4R*)-1-[3-(hydroxymethyl)-4-isopropoxybenzyl]-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.091511
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.135815
• LogD (pH = 7.4): 0.083208285
• Log P: 1.9248013
• 摩尔折射率: 120.2283 cm^3
• 极化性: 47.12011 Å^3
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.43
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 8