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

• ChemBase编号: 689652
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: c1(CN2C[C@H]([C@@H](CC2)N(CCc2ncccc2)C)O)c(ccc(c1)Cl)O
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1cc(Cl)ccc1O)CCc1ccccn1
• InChI: InChI=1S/C20H26ClN3O2/c1-23(10-7-17-4-2-3-9-22-17)18-8-11-24(14-20(18)26)13-15-12-16(21)5-6-19(15)25/h2-6,9,12,18,20,25-26H,7-8,10-11,13-14H2,1H3/t18-,20-/m1/s1
• InChIKey: QKVDUQALPQSUHX-UYAOXDASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.068842
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7463348
• LogD (pH = 7.4): 0.60963494
• Log P: 1.20439
• 摩尔折射率: 104.5675 cm^3
• 极化性: 40.92196 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.54
• LOG S: -2.31
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6