1-(1-aminocyclopropanecarbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine

• ChemBase编号: 445896
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)C2(CC2)N)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)C2(N)CC2)C)ccc1OC
• InChI: InChI=1S/C20H31N3O3/c1-22(12-8-15-6-7-17(25-2)18(13-15)26-3)16-5-4-11-23(14-16)19(24)20(21)9-10-20/h6-7,13,16H,4-5,8-12,14,21H2,1-3H3
• InChIKey: NFYGJIKZWMKPJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-aminocyclopropanecarbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• IUPAC传统名: 1-(1-aminocyclopropanecarbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• 别名: 1-[(1-aminocyclopropyl)carbonyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.359757
• LogD (pH = 7.4): -1.0628752
• Log P: 1.3686465
• 摩尔折射率: 102.3943 cm^3
• 极化性: 40.1895 Å^3
• 极化表面积: 68.03 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: 1
• Log P: 0.85
• LOG S: -2.56
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 7