3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 787326
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1(C(=O)NCCc2ccccc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)NCCc2ccccc2)C)ccc1OC
• InChI: InChI=1S/C25H35N3O3/c1-27(17-14-21-11-12-23(30-2)24(18-21)31-3)22-10-7-16-28(19-22)25(29)26-15-13-20-8-5-4-6-9-20/h4-6,8-9,11-12,18,22H,7,10,13-17,19H2,1-3H3,(H,26,29)
• InChIKey: UIXYGVNKNYJVGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-N-(2-phenylethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.464169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35533884
• LogD (pH = 7.4): 1.9929383
• Log P: 3.5023296
• 摩尔折射率: 124.7246 cm^3
• 极化性: 48.282406 Å^3
• 极化表面积: 54.04 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 4.36
• LOG S: -4.92
• 极化表面积: 54.04 Å^2