N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylcyclopent-3-ene-1-carboxamide

• ChemBase编号: 336839
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: C(=O)(N(CC1CN(CCc2ccc(cc2)OC)CCC1)C)C1CC=CC1
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)C1CC=CC1)C
• InChI: InChI=1S/C22H32N2O2/c1-23(22(25)20-7-3-4-8-20)16-19-6-5-14-24(17-19)15-13-18-9-11-21(26-2)12-10-18/h3-4,9-12,19-20H,5-8,13-17H2,1-2H3
• InChIKey: FOSLQLDPYXLLEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylcyclopent-3-ene-1-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylcyclopent-3-ene-1-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylcyclopent-3-ene-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.15559839
• LogD (pH = 7.4): 1.3684956
• Log P: 3.1085024
• 摩尔折射率: 107.9782 cm^3
• 极化性: 41.43736 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.51
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7