methyl 3-{[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl}benzoate

• ChemBase编号: 502737
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(NC1CN(CCCc2ccccc2)CCC1)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-28-23(27)20-12-5-11-19(16-20)22(26)24-21-13-7-15-25(17-21)14-6-10-18-8-3-2-4-9-18/h2-5,8-9,11-12,16,21H,6-7,10,13-15,17H2,1H3,(H,24,26)
• InChIKey: YBGRPHQBLXLHDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-{[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl}benzoate
• 别名: methyl 3-({[1-(3-phenylpropyl)-3-piperidinyl]amino}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 14.340102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1592739
• LogD (pH = 7.4): 2.9182537
• Log P: 3.9929512
• 摩尔折射率: 111.2573 cm^3
• 极化性: 42.627052 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.19
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7