(3R,4R)-4-(azepan-1-yl)-1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol

• ChemBase编号: 777859
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O)c1c(C)cccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C22H32N4O/c1-18-8-4-5-9-20(18)26-16-19(14-23-26)15-24-13-10-21(22(27)17-24)25-11-6-2-3-7-12-25/h4-5,8-9,14,16,21-22,27H,2-3,6-7,10-13,15,17H2,1H3/t21-,22-/m1/s1
• InChIKey: YSWLEPHLAFOGJQ-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.224304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9492517
• LogD (pH = 7.4): 0.353516
• Log P: 3.1453288
• 摩尔折射率: 111.2948 cm^3
• 极化性: 43.50597 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 3.88
• LOG S: -3.25
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4