5-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-5-oxopentanamide

• ChemBase编号: 603905
• 分子式: C21H37N5O3
• 平均质量: 407.55018
• 单一同位素质量: 407.28964007
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CCCC(=O)N)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)CCCC(=O)N
• InChI: InChI=1S/C21H37N5O3/c1-23-12-14-25(15-13-23)21(29)17-4-3-9-26(16-17)18-7-10-24(11-8-18)20(28)6-2-5-19(22)27/h17-18H,2-16H2,1H3,(H2,22,27)
• InChIKey: QFOUKGMXJYXDTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-5-oxopentanamide
• IUPAC传统名: 5-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-5-oxopentanamide
• 别名: 5-{3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidin-1'-yl}-5-oxopentanamide

理论计算性质

JChem

• Acid pKa: 16.385214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.2044625
• LogD (pH = 7.4): -3.5923982
• Log P: -1.377094
• 摩尔折射率: 112.9205 cm^3
• 极化性: 43.92062 Å^3
• 极化表面积: 90.19 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: 1
• Log P: -0.67
• LOG S: -2.91
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 6