1-methyl-4-({[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)piperidin-4-ol

• ChemBase编号: 521595
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(NCC2(CCN(CC2)C)O)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCC1(O)CCN(CC1)C
• InChI: InChI=1S/C20H35N5O/c1-4-5-18-14-19(23-16(2)22-18)25-10-6-17(7-11-25)21-15-20(26)8-12-24(3)13-9-20/h14,17,21,26H,4-13,15H2,1-3H3
• InChIKey: JOQGYPJKNUTBPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)piperidin-4-ol
• IUPAC传统名: 1-methyl-4-({[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)piperidin-4-ol
• 别名: 1-methyl-4-({[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.339128
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.305565
• LogD (pH = 7.4): -2.7306106
• Log P: 1.427021
• 摩尔折射率: 107.6976 cm^3
• 极化性: 41.19888 Å^3
• 极化表面积: 64.52 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: 1.21
• LOG S: -1.86
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6