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

• ChemBase编号: 357753
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: [n+]1([O-])ccc(C(=O)N(CC2CCN(CCc3c(OC)cccc3)CC2)C)cc1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1cc[n+](cc1)[O-])C
• InChI: InChI=1S/C22H29N3O3/c1-23(22(26)20-10-15-25(27)16-11-20)17-18-7-12-24(13-8-18)14-9-19-5-3-4-6-21(19)28-2/h3-6,10-11,15-16,18H,7-9,12-14,17H2,1-2H3
• InChIKey: JDGFEWKNUCMKGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.975513
• LogD (pH = 7.4): -0.31444865
• Log P: 1.1362789
• 摩尔折射率: 112.1851 cm^3
• 极化性: 42.129826 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: 1.2
• LOG S: -3.48
• 极化表面积: 59.72 Å^2
• 可自由旋转的化学键: 6