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

• ChemBase编号: 423736
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c1(c2c(ccc1O)cccc2)CN1C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1c(O)ccc2c1cccc2)CCc1ccccn1
• InChI: InChI=1S/C24H29N3O2/c1-26(14-11-19-7-4-5-13-25-19)22-12-15-27(17-24(22)29)16-21-20-8-3-2-6-18(20)9-10-23(21)28/h2-10,13,22,24,28-29H,11-12,14-17H2,1H3/t22-,24-/m1/s1
• InChIKey: JAKRBURLMQABSD-ISKFKSNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.18875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1838806
• LogD (pH = 7.4): 0.5476263
• Log P: 1.4451865
• 摩尔折射率: 116.2129 cm^3
• 极化性: 46.621708 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: 2.71
• LOG S: -2.47
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6