N,N-dimethyl-3-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-3-yl}propanamide

• ChemBase编号: 754657
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCC(C1)CCC(=O)N(C)C
• InChI: InChI=1S/C17H26N4O2/c1-18-15-11-14(8-9-19-15)17(23)21-10-4-5-13(12-21)6-7-16(22)20(2)3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,19)
• InChIKey: KVLKWZZSYZXRAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-3-yl}propanamide
• IUPAC传统名: N,N-dimethyl-3-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-3-yl}propanamide
• 别名: N,N-dimethyl-3-{1-[2-(methylamino)isonicotinoyl]-3-piperidinyl}propanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.86
• 极化表面积: 65.54 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.456272
• LogD (pH = 7.4): 0.5441917
• Log P: 0.5454455
• 摩尔折射率: 92.3768 cm^3
• 极化性: 34.152 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5