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

• ChemBase编号: 764699
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: [C@@H]1([C@@H](CCN(C1)CCCC1CCCC1)N(CCc1ncccc1)C)O
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)CCCC1CCCC1)CCc1ccccn1
• InChI: InChI=1S/C21H35N3O/c1-23(15-11-19-10-4-5-13-22-19)20-12-16-24(17-21(20)25)14-6-9-18-7-2-3-8-18/h4-5,10,13,18,20-21,25H,2-3,6-9,11-12,14-17H2,1H3/t20-,21-/m1/s1
• InChIKey: BUVBTJPMHFFYCF-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0570817
• LogD (pH = 7.4): 0.5255963
• Log P: 2.8328645
• 摩尔折射率: 103.5922 cm^3
• 极化性: 41.05166 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -2.75
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 8