methyl 4-[3-({[1-(4-chlorophenyl)cyclopropyl]formamido}methyl)piperidin-1-yl]-4-oxobutanoate

• ChemBase编号: 745990
• 分子式: C21H27ClN2O4
• 平均质量: 406.90308
• 单一同位素质量: 406.16593503
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)CCC(=O)OC)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)CNC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H27ClN2O4/c1-28-19(26)9-8-18(25)24-12-2-3-15(14-24)13-23-20(27)21(10-11-21)16-4-6-17(22)7-5-16/h4-7,15H,2-3,8-14H2,1H3,(H,23,27)
• InChIKey: UYCVRRRTVGAZPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3-({[1-(4-chlorophenyl)cyclopropyl]formamido}methyl)piperidin-1-yl]-4-oxobutanoate
• IUPAC传统名: methyl 4-[3-({[1-(4-chlorophenyl)cyclopropyl]formamido}methyl)piperidin-1-yl]-4-oxobutanoate
• 别名: methyl 4-{3-[({[1-(4-chlorophenyl)cyclopropyl]carbonyl}amino)methyl]-1-piperidinyl}-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 14.738935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9936614
• LogD (pH = 7.4): 1.9936616
• Log P: 1.9936616
• 摩尔折射率: 106.2665 cm^3
• 极化性: 41.58701 Å^3
• 极化表面积: 75.71 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: 1.82
• LOG S: -4.91
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7