4-{[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 484974
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C23H34N4O2/c1-18-20(23(29)27(24(18)2)19-10-6-5-7-11-19)16-25-15-12-21(22(28)17-25)26-13-8-3-4-9-14-26/h5-7,10-11,21-22,28H,3-4,8-9,12-17H2,1-2H3/t21-,22-/m1/s1
• InChIKey: RDPKXCFNRCQHLW-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[(3R*,4R*)-4-(1-azepanyl)-3-hydroxy-1-piperidinyl]methyl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 14.2245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8773546
• LogD (pH = 7.4): -1.2221569
• Log P: 1.673944
• 摩尔折射率: 117.5666 cm^3
• 极化性: 45.210476 Å^3
• 极化表面积: 50.26 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.46
• 极化表面积: 53.64 Å^2
• 可自由旋转的化学键: 4