N-methyl-4-oxo-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butanamide

• ChemBase编号: 477871
• 分子式: C15H27N3O2
• 平均质量: 281.39378
• 单一同位素质量: 281.21032712
• SMILES: N1(C(=O)CCC(=O)NC)CC(CN2CCCC2)CCC1
• Canonical SMILES: CNC(=O)CCC(=O)N1CCCC(C1)CN1CCCC1
• InChI: InChI=1S/C15H27N3O2/c1-16-14(19)6-7-15(20)18-10-4-5-13(12-18)11-17-8-2-3-9-17/h13H,2-12H2,1H3,(H,16,19)
• InChIKey: ULKANIHNJFBDDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-oxo-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butanamide
• IUPAC传统名: N-methyl-4-oxo-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butanamide
• 别名: N-methyl-4-oxo-4-[3-(1-pyrrolidinylmethyl)-1-piperidinyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.843071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.836563
• LogD (pH = 7.4): -2.7280343
• Log P: -0.40657893
• 摩尔折射率: 79.5828 cm^3
• 极化性: 30.849308 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: -0.03
• LOG S: -0.83
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5