methyl 2-(3-{[3-(phenylamino)piperidin-1-yl]methyl}-1H-indol-1-yl)acetate

• ChemBase编号: 768803
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1(cc(c2c1cccc2)CN1CC(Nc2ccccc2)CCC1)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cc(c2c1cccc2)CN1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-28-23(27)17-26-15-18(21-11-5-6-12-22(21)26)14-25-13-7-10-20(16-25)24-19-8-3-2-4-9-19/h2-6,8-9,11-12,15,20,24H,7,10,13-14,16-17H2,1H3
• InChIKey: LAGZHUNVFSESBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-{[3-(phenylamino)piperidin-1-yl]methyl}-1H-indol-1-yl)acetate
• IUPAC传统名: methyl 2-(3-{[3-(phenylamino)piperidin-1-yl]methyl}indol-1-yl)acetate
• 别名: methyl {3-[(3-anilino-1-piperidinyl)methyl]-1H-indol-1-yl}acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24794698
• LogD (pH = 7.4): 1.6187716
• Log P: 3.6010215
• 摩尔折射率: 112.9316 cm^3
• 极化性: 44.437634 Å^3
• 极化表面积: 46.5 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: 1
• Log P: 4.41
• LOG S: -5.23
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 6