(3R,4R)-1-[(3-chloro-4-ethoxyphenyl)methyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase编号: 686774
• 分子式: C22H30ClN3O2
• 平均质量: 403.9455
• 单一同位素质量: 403.2026549
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)Cc1cc(c(cc1)OCC)Cl
• Canonical SMILES: CCOc1ccc(cc1Cl)CN1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C22H30ClN3O2/c1-3-28-22-8-7-17(14-19(22)23)15-26-13-10-20(21(27)16-26)25(2)12-9-18-6-4-5-11-24-18/h4-8,11,14,20-21,27H,3,9-10,12-13,15-16H2,1-2H3/t20-,21-/m1/s1
• InChIKey: AWGXCBJOJFHRDF-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3-chloro-4-ethoxyphenyl)methyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(3-chloro-4-ethoxyphenyl)methyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• 别名: (3R*,4R*)-1-(3-chloro-4-ethoxybenzyl)-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7647009
• LogD (pH = 7.4): 1.088317
• Log P: 2.8796208
• 摩尔折射率: 113.7984 cm^3
• 极化性: 44.702957 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.04
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6