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

• ChemBase编号: 679880
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(N(C1CN(CCc2ccccc2)CCC1)C)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C23H28N2O3/c1-24(22(26)19-10-6-11-20(16-19)23(27)28-2)21-12-7-14-25(17-21)15-13-18-8-4-3-5-9-18/h3-6,8-11,16,21H,7,12-15,17H2,1-2H3
• InChIKey: LSZRCFGKJQRCHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9492444
• LogD (pH = 7.4): 2.7099454
• Log P: 3.7720585
• 摩尔折射率: 111.553 cm^3
• 极化性: 42.626083 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.09
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6