N,1,4,6-tetramethyl-2-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 365513
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1c(C)cc(n(c1=O)C)C)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-17-15-18(2)24(3)22(27)21(17)23(28)25(4)20-11-8-13-26(16-20)14-12-19-9-6-5-7-10-19/h5-7,9-10,15,20H,8,11-14,16H2,1-4H3
• InChIKey: UNGATPQDGMSZFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,4,6-tetramethyl-2-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N,1,4,6-tetramethyl-2-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]pyridine-3-carboxamide
• 别名: N,1,4,6-tetramethyl-2-oxo-N-[1-(2-phenylethyl)-3-piperidinyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5937326
• LogD (pH = 7.4): 1.1199458
• Log P: 2.4109678
• 摩尔折射率: 115.3309 cm^3
• 极化性: 43.566414 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.45
• LOG S: -4.07
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5