4-(4-{2-[benzyl(methyl)carbamoyl]ethyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate

• ChemBase编号: 362595
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1)c1cc[n+]([O-])cc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCC(CC1)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H27N3O3/c1-23(17-19-5-3-2-4-6-19)21(26)8-7-18-9-13-24(14-10-18)22(27)20-11-15-25(28)16-12-20/h2-6,11-12,15-16,18H,7-10,13-14,17H2,1H3
• InChIKey: MIMNLKGUPUKSPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{2-[benzyl(methyl)carbamoyl]ethyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate
• IUPAC传统名: 4-(4-{2-[benzyl(methyl)carbamoyl]ethyl}piperidine-1-carbonyl)pyridin-1-ium-1-olate
• 别名: N-benzyl-N-methyl-3-[1-(1-oxidoisonicotinoyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.86456794
• LogD (pH = 7.4): 0.8645723
• Log P: 0.8645723
• 摩尔折射率: 109.8714 cm^3
• 极化性: 41.213726 Å^3
• 极化表面积: 67.56 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: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -4.47
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 6