methyl 4-[(4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)methyl]benzoate

• ChemBase编号: 566183
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: C(=O)(c1ccc(CN2CCC(CCC(=O)Nc3cc(OC)ccc3)CC2)cc1)OC
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C24H30N2O4/c1-29-22-5-3-4-21(16-22)25-23(27)11-8-18-12-14-26(15-13-18)17-19-6-9-20(10-7-19)24(28)30-2/h3-7,9-10,16,18H,8,11-15,17H2,1-2H3,(H,25,27)
• InChIKey: ZBJGCTYJRFUPGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)methyl]benzoate
• 别名: methyl 4-[(4-{3-[(3-methoxyphenyl)amino]-3-oxopropyl}-1-piperidinyl)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 13.78516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76032424
• LogD (pH = 7.4): 2.4023883
• Log P: 3.901031
• 摩尔折射率: 118.9245 cm^3
• 极化性: 45.423134 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.2
• LOG S: -4.86
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7