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

• ChemBase编号: 497862
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)c2cnc(nc2)C)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cnc(nc1)C)CC1CC1
• InChI: InChI=1S/C16H23N3O2/c1-12-17-8-14(9-18-12)15(21)19-6-2-5-16(10-19,11-20)7-13-3-4-13/h8-9,13,20H,2-7,10-11H2,1H3
• InChIKey: VBMXTGVOJKJAEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-(2-methylpyrimidine-5-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-(2-methylpyrimidine-5-carbonyl)piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[(2-methylpyrimidin-5-yl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.0699625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83125365
• LogD (pH = 7.4): 0.8312718
• Log P: 0.83127207
• 摩尔折射率: 80.9533 cm^3
• 极化性: 30.73393 Å^3
• 极化表面积: 66.32 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: -0.07
• LOG S: -2.56
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4