5-methoxy-3-methyl-2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 467606
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C20H25N5O2/c1-13-16-11-15(27-3)4-5-17(16)22-19(13)20(26)25-8-6-14(7-9-25)10-18-23-21-12-24(18)2/h4-5,11-12,14,22H,6-10H2,1-3H3
• InChIKey: COIDNCHBRVRQGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 5-methoxy-3-methyl-2-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-1H-indole
• 别名: 5-methoxy-3-methyl-2-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 13.793595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3709325
• LogD (pH = 7.4): 1.3718622
• Log P: 1.3718742
• 摩尔折射率: 106.2779 cm^3
• 极化性: 40.182545 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.78
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4