[(3R,5R)-5-[(dimethylamino)methyl]-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methanol

• ChemBase编号: 831142
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1(C(=O)c2c(n3ncnc3)cccc2)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C18H25N5O2/c1-21(2)8-14-7-15(11-24)10-22(9-14)18(25)16-5-3-4-6-17(16)23-13-19-12-20-23/h3-6,12-15,24H,7-11H2,1-2H3/t14-,15-/m1/s1
• InChIKey: JOZMXSMPWYUWHF-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-[(dimethylamino)methyl]-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-[(dimethylamino)methyl]-1-[2-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methanol
• 别名: {(3R*,5R*)-5-[(dimethylamino)methyl]-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2148554
• LogD (pH = 7.4): -1.9265339
• Log P: 0.16935165
• 摩尔折射率: 98.9374 cm^3
• 极化性: 37.351974 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.1
• LOG S: -2.74
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5