N-cyclopropyl-2-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 839770
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CCC(C(N(C)C)C)CC1
• Canonical SMILES: CC(C1CCN(CC1)c1nccc(c1)C(=O)NC1CC1)N(C)C
• InChI: InChI=1S/C18H28N4O/c1-13(21(2)3)14-7-10-22(11-8-14)17-12-15(6-9-19-17)18(23)20-16-4-5-16/h6,9,12-14,16H,4-5,7-8,10-11H2,1-3H3,(H,20,23)
• InChIKey: BEMLEDSXJBJUNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-{4-[1-(dimethylamino)ethyl]piperidin-1-yl}pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-{4-[1-(dimethylamino)ethyl]-1-piperidinyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.4129925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6375048
• LogD (pH = 7.4): -0.88084596
• Log P: 1.9019376
• 摩尔折射率: 94.5174 cm^3
• 极化性: 35.568523 Å^3
• 极化表面积: 48.47 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: -0.69
• LOG S: -2.23
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5