N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 407490
• 分子式: C26H34N2O2
• 平均质量: 406.56036
• 单一同位素质量: 406.26202834
• SMILES: C1(C(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)C1(CC1)c1ccccc1)CC1CCN(CC1)C
• InChI: InChI=1S/C26H34N2O2/c1-27-17-12-22(13-18-27)20-28(19-14-21-8-10-24(30-2)11-9-21)25(29)26(15-16-26)23-6-4-3-5-7-23/h3-11,22H,12-20H2,1-2H3
• InChIKey: WYHNPMCJSRSOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-1-phenylcyclopropane-1-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.052723
• LogD (pH = 7.4): 2.667271
• Log P: 4.2295485
• 摩尔折射率: 122.3544 cm^3
• 极化性: 47.679817 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.44
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7