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

• ChemBase编号: 411016
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: [n+]1([O-])ccc(C(=O)N(CC2CN(CCc3c(C)cccc3)CCC2)C)cc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C22H29N3O2/c1-18-6-3-4-8-20(18)9-13-24-12-5-7-19(17-24)16-23(2)22(26)21-10-14-25(27)15-11-21/h3-4,6,8,10-11,14-15,19H,5,7,9,12-13,16-17H2,1-2H3
• InChIKey: DYEKPYLXSNAQBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]pyridin-1-ium-1-olate
• 别名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)isonicotinamide 1-oxide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4936844
• LogD (pH = 7.4): -0.100002535
• Log P: 1.8489282
• 摩尔折射率: 110.6643 cm^3
• 极化性: 41.375946 Å^3
• 极化表面积: 50.49 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: 1.56
• LOG S: -3.89
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 6