N-methyl-4-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-4-oxobutanamide

• ChemBase编号: 351905
• 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)CCC(=O)NC)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CNC(=O)CCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H37N5O3/c1-22-19(27)5-6-20(28)24-10-7-18(8-11-24)26-9-3-4-17(16-26)21(29)25-14-12-23(2)13-15-25/h17-18H,3-16H2,1-2H3,(H,22,27)
• InChIKey: MHCYGYMNLIAMLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.776647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.425355
• LogD (pH = 7.4): -3.8132908
• Log P: -1.5979867
• 摩尔折射率: 113.2162 cm^3
• 极化性: 43.92062 Å^3
• 极化表面积: 76.2 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: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.88
• 极化表面积: 76.2 Å^2
• 可自由旋转的化学键: 5