3-[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]pyridin-1-ium-1-olate

• ChemBase编号: 621852
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(c1c[n+]([O-])ccc1)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1ccc[n+](c1)[O-])C
• InChI: InChI=1S/C22H29N3O3/c1-23(22(26)20-9-6-13-25(27)17-20)15-18-7-5-12-24(16-18)14-11-19-8-3-4-10-21(19)28-2/h3-4,6,8-10,13,17-18H,5,7,11-12,14-16H2,1-2H3
• InChIKey: MYAYOMUPUZYNKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]pyridin-1-ium-1-olate
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylnicotinamide 1-oxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9508828
• LogD (pH = 7.4): -0.30063984
• Log P: 1.1778356
• 摩尔折射率: 112.0863 cm^3
• 极化性: 42.130543 Å^3
• 极化表面积: 59.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.44
• 极化表面积: 59.72 Å^2
• 可自由旋转的化学键: 6