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

• ChemBase编号: 570668
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: N1(Cc2ccc(C(=O)OC)cc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C25H32N2O4/c1-30-23-7-3-5-21(15-23)16-26-24(28)13-10-19-6-4-14-27(17-19)18-20-8-11-22(12-9-20)25(29)31-2/h3,5,7-9,11-12,15,19H,4,6,10,13-14,16-18H2,1-2H3,(H,26,28)
• InChIKey: UOIGHMYZAOUXQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.53

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 15.486783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6914301
• LogD (pH = 7.4): 2.4089663
• Log P: 3.6858895
• 摩尔折射率: 121.9017 cm^3
• 极化性: 47.27333 Å^3
• 极化表面积: 67.87 Å^2