N-[(3S)-1-benzylpiperidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 743744
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(cn(c(=O)cc1)C)C(=O)N[C@@H]1CN(Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N[C@H]1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-21-13-16(9-10-18(21)23)19(24)20-17-8-5-11-22(14-17)12-15-6-3-2-4-7-15/h2-4,6-7,9-10,13,17H,5,8,11-12,14H2,1H3,(H,20,24)/t17-/m0/s1
• InChIKey: YVEZFFOEKFOXKC-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-benzylpiperidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3S)-1-benzylpiperidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-[(3S)-1-benzylpiperidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.519714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.348145
• LogD (pH = 7.4): 0.42594355
• Log P: 1.3010075
• 摩尔折射率: 95.503 cm^3
• 极化性: 36.268997 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.18
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4