N'1-[2-(4-methoxyphenyl)ethyl]-N'1-[(1-methylpiperidin-4-yl)methyl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 603991
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(C(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)(CC1)C(=O)N
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)C1(CC1)C(=O)N)CC1CCN(CC1)C
• InChI: InChI=1S/C21H31N3O3/c1-23-12-7-17(8-13-23)15-24(20(26)21(10-11-21)19(22)25)14-9-16-3-5-18(27-2)6-4-16/h3-6,17H,7-15H2,1-2H3,(H2,22,25)
• InChIKey: KYXVDEJZJKEFBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.01364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6963308
• LogD (pH = 7.4): -0.08178311
• Log P: 1.4804943
• 摩尔折射率: 105.7988 cm^3
• 极化性: 41.114098 Å^3
• 极化表面积: 75.87 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.55
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 7