N'1-ethyl-N'1-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)cyclopropane-1,1-dicarboxamide

• ChemBase编号: 400300
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)CC)(CC1)C(=O)N
• Canonical SMILES: CCN(C(=O)C1(CC1)C(=O)N)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C22H33N3O2/c1-3-25(21(27)22(11-12-22)20(23)26)16-18-8-13-24(14-9-18)15-10-19-7-5-4-6-17(19)2/h4-7,18H,3,8-16H2,1-2H3,(H2,23,26)
• InChIKey: XICVATBCPHPSRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-ethyl-N'1-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-ethyl-N'1-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)cyclopropane-1,1-dicarboxamide
• 别名: N~1~-ethyl-N~1~-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 16.159237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.81127834
• LogD (pH = 7.4): 0.6276287
• Log P: 2.508395
• 摩尔折射率: 109.1254 cm^3
• 极化性: 42.125004 Å^3
• 极化表面积: 66.64 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: 1
• Log P: 2.35
• LOG S: -2.36
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 7