N-(2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-oxoethyl)acetamide

• ChemBase编号: 704654
• 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)CNC(=O)C)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)CNC(=O)C
• InChI: InChI=1S/C20H35N5O3/c1-16(26)21-14-19(27)23-8-5-18(6-9-23)25-7-3-4-17(15-25)20(28)24-12-10-22(2)11-13-24/h17-18H,3-15H2,1-2H3,(H,21,26)
• InChIKey: MWSGALDYKHEJII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-oxoethyl)acetamide
• IUPAC传统名: N-(2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-oxoethyl)acetamide
• 别名: N-(2-{3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidin-1'-yl}-2-oxoethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.255255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.7722325
• LogD (pH = 7.4): -4.1601644
• Log P: -1.9448661
• 摩尔折射率: 108.4075 cm^3
• 极化性: 42.08416 Å^3
• 极化表面积: 76.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.97
• 极化表面积: 76.2 Å^2
• 可自由旋转的化学键: 4