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

• ChemBase编号: 572587
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: C(=O)(Nc1c(C(=O)OC)cccc1)N(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)Nc1ccccc1C(=O)OC)C
• InChI: InChI=1S/C25H33N3O4/c1-27(25(30)26-23-9-5-4-8-22(23)24(29)32-3)17-20-7-6-15-28(18-20)16-14-19-10-12-21(31-2)13-11-19/h4-5,8-13,20H,6-7,14-18H2,1-3H3,(H,26,30)
• InChIKey: VBCZCZGXELLFNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.829989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.109212
• LogD (pH = 7.4): 2.6466568
• Log P: 4.3626666
• 摩尔折射率: 127.4175 cm^3
• 极化性: 48.32837 Å^3
• 极化表面积: 71.11 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: 3.94
• LOG S: -5.23
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7