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

• ChemBase编号: 759982
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(c(nc2c(c1)cccc2)OC)CN1C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O
• Canonical SMILES: COc1nc2ccccc2cc1CN1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C24H30N4O2/c1-27(13-10-20-8-5-6-12-25-20)22-11-14-28(17-23(22)29)16-19-15-18-7-3-4-9-21(18)26-24(19)30-2/h3-9,12,15,22-23,29H,10-11,13-14,16-17H2,1-2H3/t22-,23-/m1/s1
• InChIKey: QWIZDTPCGMYRGM-DHIUTWEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223993
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2552928
• LogD (pH = 7.4): 0.8508641
• Log P: 2.6708803
• 摩尔折射率: 118.4798 cm^3
• 极化性: 47.62839 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.08
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6