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

• ChemBase编号: 730836
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: N1(CC(CNC(=O)COc2c(OC)cccc2)CCC1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)CNC(=O)COc1ccccc1OC
• InChI: InChI=1S/C24H30N2O5/c1-29-21-7-3-4-8-22(21)31-17-23(27)25-14-19-6-5-13-26(16-19)15-18-9-11-20(12-10-18)24(28)30-2/h3-4,7-12,19H,5-6,13-17H2,1-2H3,(H,25,27)
• InChIKey: NKUHXQLROQTRSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.51
• 极化表面积: 77.1 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.973109
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06742843
• LogD (pH = 7.4): 1.6834834
• Log P: 2.8095338
• 摩尔折射率: 118.5961 cm^3
• 极化性: 46.118553 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 10