[3-(cyclopropylmethyl)-1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 739764
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: N1(CC(CC2CC2)(CO)CCC1)Cc1ncccn1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ncccn1)CC1CC1
• InChI: InChI=1S/C15H23N3O/c19-12-15(9-13-3-4-13)5-1-8-18(11-15)10-14-16-6-2-7-17-14/h2,6-7,13,19H,1,3-5,8-12H2
• InChIKey: VEDHCKCMNAQTDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methanol
• 别名: [3-(cyclopropylmethyl)-1-(2-pyrimidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.07078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40738007
• LogD (pH = 7.4): 1.4181426
• Log P: 1.4727892
• 摩尔折射率: 75.5105 cm^3
• 极化性: 29.481028 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.31
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5