[1-(1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)piperidin-4-yl]methanol

• ChemBase编号: 575444
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1(C2CN(Cc3cnc(nc3)c3cc(ccc3)C)CCC2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C23H32N4O/c1-18-4-2-5-21(12-18)23-24-13-20(14-25-23)15-26-9-3-6-22(16-26)27-10-7-19(17-28)8-11-27/h2,4-5,12-14,19,22,28H,3,6-11,15-17H2,1H3
• InChIKey: YINPDDCGTFYWBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• 别名: (1'-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-1,3'-bipiperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5470307
• LogD (pH = 7.4): 1.0445641
• Log P: 3.0361366
• 摩尔折射率: 125.4899 cm^3
• 极化性: 44.918827 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.28
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5