2-{methyl[(4-methyl-5-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amino}ethan-1-ol

• ChemBase编号: 339882
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: n1(c(nnc1C1CCN(Cc2[nH]c3c(c2C)cccc3)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C22H32N6O/c1-16-18-6-4-5-7-19(18)23-20(16)14-28-10-8-17(9-11-28)22-25-24-21(27(22)3)15-26(2)12-13-29/h4-7,17,23,29H,8-15H2,1-3H3
• InChIKey: FNVREVYDBODECI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[(4-methyl-5-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amino}ethan-1-ol
• IUPAC传统名: 2-{methyl[(4-methyl-5-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]amino}ethanol
• 别名: 2-{methyl[(4-methyl-5-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.564833
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5842056
• LogD (pH = 7.4): 0.012060429
• Log P: 1.3088096
• 摩尔折射率: 119.0725 cm^3
• 极化性: 45.87353 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.75
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 7