[4-methyl-5-(1-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 526111
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2nc3c(n2CC=C)cccc3)CCC1
• Canonical SMILES: C=CCn1c(CN2CCCC(C2)c2nnc(n2C)CO)nc2c1cccc2
• InChI: InChI=1S/C20H26N6O/c1-3-10-26-17-9-5-4-8-16(17)21-18(26)13-25-11-6-7-15(12-25)20-23-22-19(14-27)24(20)2/h3-5,8-9,15,27H,1,6-7,10-14H2,2H3
• InChIKey: KNBNSGCVQHYYHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-methyl-5-(1-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methanol
• IUPAC传统名: [4-methyl-5-(1-{[1-(prop-2-en-1-yl)-1,3-benzodiazol-2-yl]methyl}piperidin-3-yl)-1,2,4-triazol-3-yl]methanol
• 别名: (5-{1-[(1-allyl-1H-benzimidazol-2-yl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.8282795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93863285
• LogD (pH = 7.4): 0.76085234
• Log P: 1.2282386
• 摩尔折射率: 107.1911 cm^3
• 极化性: 41.44494 Å^3
• 极化表面积: 72.0 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.95
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6