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

• ChemBase编号: 707417
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(cc2)OC)CC1)C)C1=CCCC1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)C1=CCCC1)C
• InChI: InChI=1S/C22H32N2O2/c1-23(22(25)20-5-3-4-6-20)17-19-12-15-24(16-13-19)14-11-18-7-9-21(26-2)10-8-18/h5,7-10,19H,3-4,6,11-17H2,1-2H3
• InChIKey: BKEKSQOXMMRGBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.04536376
• LogD (pH = 7.4): 1.6054612
• Log P: 3.279255
• 摩尔折射率: 107.8363 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: 3.77
• LOG S: -3.52
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6