(3S,4R)-4-methyl-3-(2-methylpropyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-4-ol

• ChemBase编号: 402298
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(C[C@@H]([C@@](CC1)(O)C)CC(C)C)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C21H35N3O/c1-17(2)13-19-16-24(12-8-21(19,3)25)20-6-10-23(11-7-20)15-18-5-4-9-22-14-18/h4-5,9,14,17,19-20,25H,6-8,10-13,15-16H2,1-3H3/t19-,21+/m0/s1
• InChIKey: VHJVFVBABVDOBT-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.632244
• LogD (pH = 7.4): -0.92563224
• Log P: 1.9778925
• 摩尔折射率: 104.4244 cm^3
• 极化性: 41.126736 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -1.51
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5