[3-(cyclopropylmethyl)-1-(5-methoxypyrimidin-2-yl)piperidin-3-yl]methanol

• ChemBase编号: 818376
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: c1(N2CC(CC3CC3)(CO)CCC2)ncc(cn1)OC
• Canonical SMILES: OCC1(CCCN(C1)c1ncc(cn1)OC)CC1CC1
• InChI: InChI=1S/C15H23N3O2/c1-20-13-8-16-14(17-9-13)18-6-2-5-15(10-18,11-19)7-12-3-4-12/h8-9,12,19H,2-7,10-11H2,1H3
• InChIKey: PRAZTAIMTQFROH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-(5-methoxypyrimidin-2-yl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-(5-methoxypyrimidin-2-yl)piperidin-3-yl]methanol
• 别名: [3-(cyclopropylmethyl)-1-(5-methoxy-2-pyrimidinyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.069966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7034549
• LogD (pH = 7.4): 1.7038877
• Log P: 1.7038933
• 摩尔折射率: 78.2949 cm^3
• 极化性: 29.786707 Å^3
• 极化表面积: 58.48 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: 2.75
• LOG S: -3.57
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5