5-methoxy-3-methyl-2-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 333567
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C26H30N2O4/c1-16(2)32-21-9-5-7-18(13-21)25(29)19-8-6-12-28(15-19)26(30)24-17(3)22-14-20(31-4)10-11-23(22)27-24/h5,7,9-11,13-14,16,19,27H,6,8,12,15H2,1-4H3
• InChIKey: YHUIMXMPMFODAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-2-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 2-[3-(3-isopropoxybenzoyl)piperidine-1-carbonyl]-5-methoxy-3-methyl-1H-indole
• 别名: (3-isopropoxyphenyl){1-[(5-methoxy-3-methyl-1H-indol-2-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 13.79111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2447205
• LogD (pH = 7.4): 4.24472
• Log P: 4.2447205
• 摩尔折射率: 125.0738 cm^3
• 极化性: 48.820354 Å^3
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.93
• LOG S: -6.28
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 4