methyl 2-{[(1-methylpiperidin-3-yl)methyl](2-phenylethyl)carbamoyl}benzoate

• ChemBase编号: 421327
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C(=O)(c1c(C(=O)OC)cccc1)N(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N(CC1CCCN(C1)C)CCc1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-25-15-8-11-20(17-25)18-26(16-14-19-9-4-3-5-10-19)23(27)21-12-6-7-13-22(21)24(28)29-2/h3-7,9-10,12-13,20H,8,11,14-18H2,1-2H3
• InChIKey: XCEAKVQDPVERHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7542781
• LogD (pH = 7.4): 2.4425952
• Log P: 3.8168132
• 摩尔折射率: 116.493 cm^3
• 极化性: 44.54886 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.62
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7