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

• ChemBase编号: 821261
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: N1(c2ccc(NC(=O)Cc3ccc(cc3)OC)cc2)CCC(NCc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C29H33N3O4/c1-35-27-13-5-21(6-14-27)19-28(33)31-25-9-11-26(12-10-25)32-17-15-24(16-18-32)30-20-22-3-7-23(8-4-22)29(34)36-2/h3-14,24,30H,15-20H2,1-2H3,(H,31,33)
• InChIKey: MSFVWSBHTDWRKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.493005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1941463
• LogD (pH = 7.4): 2.323394
• Log P: 4.367377
• 摩尔折射率: 143.329 cm^3
• 极化性: 54.314034 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.13
• LOG S: -6.64
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8