6-(dimethylamino)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 656218
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(C(=O)NCCN2CC(c3ccccc3)CCC2)cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-24(2)20-11-10-18(15-23-20)21(26)22-12-14-25-13-6-9-19(16-25)17-7-4-3-5-8-17/h3-5,7-8,10-11,15,19H,6,9,12-14,16H2,1-2H3,(H,22,26)
• InChIKey: ZXPZSLSIRNCILZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-[2-(3-phenylpiperidin-1-yl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.610423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15556218
• LogD (pH = 7.4): 1.9929092
• Log P: 2.9001787
• 摩尔折射率: 107.346 cm^3
• 极化性: 40.29595 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.63
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6