1-(cyclopent-1-ene-1-carbonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine

• ChemBase编号: 717260
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)C2=CCCC2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)C2=CCCC2)C)ccc1OC
• InChI: InChI=1S/C22H32N2O3/c1-23(14-12-17-10-11-20(26-2)21(15-17)27-3)19-9-6-13-24(16-19)22(25)18-7-4-5-8-18/h7,10-11,15,19H,4-6,8-9,12-14,16H2,1-3H3
• InChIKey: FWIPFTRAEZZREA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.029459724
• LogD (pH = 7.4): 1.6075239
• Log P: 3.1183858
• 摩尔折射率: 109.2607 cm^3
• 极化性: 42.104607 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.31
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5