methyl 3-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl](methyl)carbamoyl}benzoate

• ChemBase编号: 337926
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C(=O)(N(C1CN(C2Cc3c(C2)cccc3)CCC1)C)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H28N2O3/c1-25(23(27)19-9-5-10-20(13-19)24(28)29-2)21-11-6-12-26(16-21)22-14-17-7-3-4-8-18(17)15-22/h3-5,7-10,13,21-22H,6,11-12,14-16H2,1-2H3
• InChIKey: GCTDEHBYKAEDHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.84825444
• LogD (pH = 7.4): 2.5543966
• Log P: 3.871714
• 摩尔折射率: 114.5328 cm^3
• 极化性: 43.658585 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.58
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4