4-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonyl)pyridin-1-ium-1-olate

• ChemBase编号: 827219
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2cc[n+](cc2)[O-])C)ccc1OC
• InChI: InChI=1S/C22H29N3O4/c1-23(12-8-17-6-7-20(28-2)21(15-17)29-3)19-5-4-11-24(16-19)22(26)18-9-13-25(27)14-10-18/h6-7,9-10,13-15,19H,4-5,8,11-12,16H2,1-3H3
• InChIKey: CMSOALZJSOZQJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonyl)pyridin-1-ium-1-olate
• IUPAC传统名: 4-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonyl)pyridin-1-ium-1-olate
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1-oxidoisonicotinoyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1724348
• LogD (pH = 7.4): -0.53544486
• Log P: 0.97540975
• 摩尔折射率: 113.6095 cm^3
• 极化性: 42.816105 Å^3
• 极化表面积: 68.95 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: 6
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.94
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 5