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

• ChemBase编号: 315626
• 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(CC2CN(CCc3ccc(cc3)OC)CCC2)C)cc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cc[n+](cc1)[O-])C
• InChI: InChI=1S/C22H29N3O3/c1-23(22(26)20-10-14-25(27)15-11-20)16-19-4-3-12-24(17-19)13-9-18-5-7-21(28-2)8-6-18/h5-8,10-11,14-15,19H,3-4,9,12-13,16-17H2,1-2H3
• InChIKey: RTBUXPNOIIIBNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]pyridin-1-ium-1-olate
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-3-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): -2.0828419
• LogD (pH = 7.4): -0.55435586
• Log P: 1.1778356
• 摩尔折射率: 112.0863 cm^3
• 极化性: 42.128315 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: -3.34
• 极化表面积: 59.72 Å^2
• 可自由旋转的化学键: 6