methyl 4-({4-[4-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}methyl)benzoate

• ChemBase编号: 501805
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C(=O)(NC1CC1)C1CCN(C2CCN(CC2)Cc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)N1CCC(CC1)C(=O)NC1CC1
• InChI: InChI=1S/C23H33N3O3/c1-29-23(28)19-4-2-17(3-5-19)16-25-12-10-21(11-13-25)26-14-8-18(9-15-26)22(27)24-20-6-7-20/h2-5,18,20-21H,6-16H2,1H3,(H,24,27)
• InChIKey: XFTFODQTPWUPEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[4-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({4-[4-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}methyl)benzoate
• 别名: methyl 4-({4-[(cyclopropylamino)carbonyl]-1,4'-bipiperidin-1'-yl}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 15.848406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7960682
• LogD (pH = 7.4): -0.61920744
• Log P: 1.9003344
• 摩尔折射率: 114.3891 cm^3
• 极化性: 44.441956 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -3.0
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6