3-methyl-1-{1-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]piperidin-4-yl}butan-1-ol

• ChemBase编号: 411738
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(N2CCC(C(CC(C)C)O)CC2)ncc1
• Canonical SMILES: CC(CC(C1CCN(CC1)c1nccc(c1)C(=O)N1CCN(CC1)C)O)C
• InChI: InChI=1S/C21H34N4O2/c1-16(2)14-19(26)17-5-8-24(9-6-17)20-15-18(4-7-22-20)21(27)25-12-10-23(3)11-13-25/h4,7,15-17,19,26H,5-6,8-14H2,1-3H3
• InChIKey: SQXMJFKXYCOHAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]piperidin-4-yl}butan-1-ol
• IUPAC传统名: 3-methyl-1-{1-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]piperidin-4-yl}butan-1-ol
• 别名: 3-methyl-1-(1-{4-[(4-methyl-1-piperazinyl)carbonyl]-2-pyridinyl}-4-piperidinyl)-1-butanol

理论计算性质

JChem

• Acid pKa: 14.938642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67302287
• LogD (pH = 7.4): 1.9500495
• Log P: 2.0525322
• 摩尔折射率: 110.1998 cm^3
• 极化性: 41.714264 Å^3
• 极化表面积: 59.91 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: 0.98
• LOG S: -2.77
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5