ethyl 2-[1-(6-methoxy-1-methyl-1H-indole-2-carbonyl)piperidin-2-yl]acetate

• ChemBase编号: 516907
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1cc2c(n1C)cc(cc2)OC
• InChI: InChI=1S/C20H26N2O4/c1-4-26-19(23)12-15-7-5-6-10-22(15)20(24)18-11-14-8-9-16(25-3)13-17(14)21(18)2/h8-9,11,13,15H,4-7,10,12H2,1-3H3
• InChIKey: CRGATAKGMCXKSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(6-methoxy-1-methyl-1H-indole-2-carbonyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(6-methoxy-1-methylindole-2-carbonyl)piperidin-2-yl]acetate
• 别名: ethyl {1-[(6-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• LogD (pH = 7.4): 2.4838374
• Log P: 2.4838374
• 摩尔折射率: 99.3676 cm^3
• 极化性: 39.255993 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4838374

Provided by Chembridge

• Log P: 1.69
• LOG S: -3.26
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0