4-[(4-methyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 765997
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(n(c(nn1)CC1CCNCC1)C)CN1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: Cn1c(nnc1CC1CCNCC1)CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H28N6/c1-26-20(12-15-6-9-22-10-7-15)24-25-21(26)14-27-11-8-17-16-4-2-3-5-18(16)23-19(17)13-27/h2-5,15,22-23H,6-14H2,1H3
• InChIKey: JOAXZBRYEYLUNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 4-[(4-methyl-5-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 2-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.447855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9791974
• LogD (pH = 7.4): -1.4447112
• Log P: 1.3309323
• 摩尔折射率: 110.329 cm^3
• 极化性: 42.696465 Å^3
• 极化表面积: 61.77 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: 2
• Log P: 1.15
• LOG S: -1.83
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4