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

• ChemBase编号: 760625
• 分子式: C20H35N5O3
• 平均质量: 393.5236
• 单一同位素质量: 393.27399001
• SMILES: C(=O)(C1CN(C2CCN(C(=O)CCC(=O)N)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)CCC(=O)N
• InChI: InChI=1S/C20H35N5O3/c1-22-11-13-24(14-12-22)20(28)16-3-2-8-25(15-16)17-6-9-23(10-7-17)19(27)5-4-18(21)26/h16-17H,2-15H2,1H3,(H2,21,26)
• InChIKey: CYKAFCNARCQIAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.148426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.649031
• LogD (pH = 7.4): -4.036967
• Log P: -1.8216628
• 摩尔折射率: 108.3195 cm^3
• 极化性: 42.08416 Å^3
• 极化表面积: 90.19 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: -0.88
• LOG S: -2.63
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 5