(3R,4R)-4-(azepan-1-yl)-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-ol

• ChemBase编号: 429856
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(ncc(CN2C[C@H]([C@H](N3CCCCCC3)CC2)O)cn1)c1c(C)cccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C23H32N4O/c1-18-8-4-5-9-20(18)23-24-14-19(15-25-23)16-26-13-10-21(22(28)17-26)27-11-6-2-3-7-12-27/h4-5,8-9,14-15,21-22,28H,2-3,6-7,10-13,16-17H2,1H3/t21-,22-/m1/s1
• InChIKey: GVRCPYCBOJNUCX-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(azepan-1-yl)-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(azepan-1-yl)-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(1-azepanyl)-1-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.224308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8296479
• LogD (pH = 7.4): 0.5596841
• Log P: 3.3752751
• 摩尔折射率: 125.0085 cm^3
• 极化性: 44.918873 Å^3
• 极化表面积: 52.49 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: 3.17
• LOG S: -3.01
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4