1-(4-methoxyphenyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]cyclopropane-1-carboxamide

• ChemBase编号: 587174
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C1(CC1)(C(=O)NCCC1CN(CCC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)NCCC1CCCN(C1)C
• InChI: InChI=1S/C19H28N2O2/c1-21-13-3-4-15(14-21)9-12-20-18(22)19(10-11-19)16-5-7-17(23-2)8-6-16/h5-8,15H,3-4,9-14H2,1-2H3,(H,20,22)
• InChIKey: HKFUDJZFBVXRSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]cyclopropane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-N-[2-(1-methylpiperidin-3-yl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.731509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9212754
• LogD (pH = 7.4): 0.43604216
• Log P: 2.4373064
• 摩尔折射率: 92.6911 cm^3
• 极化性: 36.22041 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.28
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6