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

• ChemBase编号: 855869
• 分子式: C22H30ClN3O3
• 平均质量: 419.9449
• 单一同位素质量: 419.19756952
• SMILES: c1(c(c(CN2C[C@H]([C@@H](CC2)N(CCc2ncccc2)C)O)ccc1OC)Cl)OC
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C22H30ClN3O3/c1-25(12-9-17-6-4-5-11-24-17)18-10-13-26(15-19(18)27)14-16-7-8-20(28-2)22(29-3)21(16)23/h4-8,11,18-19,27H,9-10,12-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: OMUDBPAVWKXLDJ-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.22399
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1470981
• LogD (pH = 7.4): 0.58215606
• Log P: 2.3651414
• 摩尔折射率: 115.513 cm^3
• 极化性: 45.392265 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: 2.46
• LOG S: -2.2
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 6