(3R,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase编号: 667317
• 分子式: C22H30ClN3O3
• 平均质量: 419.9449
• 单一同位素质量: 419.19756952
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O
• Canonical SMILES: COc1c(CN2CC[C@H]([C@@H](C2)O)N(CCc2ccccn2)C)cc(cc1OC)Cl
• InChI: InChI=1S/C22H30ClN3O3/c1-25(10-7-18-6-4-5-9-24-18)19-8-11-26(15-20(19)27)14-16-12-17(23)13-21(28-2)22(16)29-3/h4-6,9,12-13,19-20,27H,7-8,10-11,14-15H2,1-3H3/t19-,20-/m1/s1
• InChIKey: DIFCZOQIDKDBRL-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• 别名: (3R*,4R*)-1-(5-chloro-2,3-dimethoxybenzyl)-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.2239895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.109882
• LogD (pH = 7.4): 0.5840832
• Log P: 2.3651414
• 摩尔折射率: 115.513 cm^3
• 极化性: 45.3625 Å^3
• 极化表面积: 58.06 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: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.29
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 6