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

• ChemBase编号: 330453
• 分子式: C23H33N3OS
• 平均质量: 399.59262
• 单一同位素质量: 399.23443369
• SMILES: s1c(ccc1CN1C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)C1CCCC1
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1ccc(s1)C1CCCC1)CCc1ccccn1
• InChI: InChI=1S/C23H33N3OS/c1-25(14-11-19-8-4-5-13-24-19)21-12-15-26(17-22(21)27)16-20-9-10-23(28-20)18-6-2-3-7-18/h4-5,8-10,13,18,21-22,27H,2-3,6-7,11-12,14-17H2,1H3/t21-,22-/m1/s1
• InChIKey: DQLSGBLMDZPMBC-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66724885
• LogD (pH = 7.4): 1.8312005
• Log P: 3.7921808
• 摩尔折射率: 116.1234 cm^3
• 极化性: 45.515793 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -3.85
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7