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

• ChemBase编号: 488539
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O)c1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H30N4O/c26-21-17-23(13-10-20(21)24-11-6-1-2-7-12-24)15-18-14-22-25(16-18)19-8-4-3-5-9-19/h3-5,8-9,14,16,20-21,26H,1-2,6-7,10-13,15,17H2/t20-,21-/m1/s1
• InChIKey: NJRDNXFUYCFUPV-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-[(1-phenyl-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): -1.4625509
• LogD (pH = 7.4): -0.1599129
• Log P: 2.6319072
• 摩尔折射率: 106.2536 cm^3
• 极化性: 41.74033 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: 3.38
• LOG S: -2.82
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4