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

• ChemBase编号: 593153
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: N1(CC(CNC(=O)Cc2ccc(cc2)OC)CCC1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C24H30N2O4/c1-29-22-11-7-18(8-12-22)14-23(27)25-15-20-4-3-13-26(17-20)16-19-5-9-21(10-6-19)24(28)30-2/h5-12,20H,3-4,13-17H2,1-2H3,(H,25,27)
• InChIKey: VKIPHTCAMKBSOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.537867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25000748
• LogD (pH = 7.4): 2.0009193
• Log P: 3.12697
• 摩尔折射率: 117.3559 cm^3
• 极化性: 45.432438 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: 3.04
• LOG S: -4.22
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7