(3R,4R)-4-(azepan-1-yl)-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol

• ChemBase编号: 571775
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C22H32N4O/c1-24-15-19(22(23-24)18-9-5-4-6-10-18)16-25-14-11-20(21(27)17-25)26-12-7-2-3-8-13-26/h4-6,9-10,15,20-21,27H,2-3,7-8,11-14,16-17H2,1H3/t20-,21-/m1/s1
• InChIKey: IYPMMIVKBSOWAC-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.673975
• LogD (pH = 7.4): 0.15941048
• Log P: 3.0070245
• 摩尔折射率: 121.5595 cm^3
• 极化性: 44.20103 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: 3.24
• LOG S: -2.86
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4