(5-{1-[(3-chloro-1H-indol-2-yl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 479663
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2c(c3c([nH]2)cccc3)Cl)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C18H22ClN5O/c1-23-16(11-25)21-22-18(23)12-5-4-8-24(9-12)10-15-17(19)13-6-2-3-7-14(13)20-15/h2-3,6-7,12,20,25H,4-5,8-11H2,1H3
• InChIKey: AXNLEWMYKNHRRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[(3-chloro-1H-indol-2-yl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (5-{1-[(3-chloro-1H-indol-2-yl)methyl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methanol
• 别名: (5-{1-[(3-chloro-1H-indol-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: 13.67984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.799601
• LogD (pH = 7.4): 0.94410884
• Log P: 1.5366958
• 摩尔折射率: 100.663 cm^3
• 极化性: 38.931316 Å^3
• 极化表面积: 69.97 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: 1.49
• LOG S: -2.09
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 4