[3-(cyclopropylmethyl)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 591631
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: c1(nc(cc(n1)C)C)CN1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nc(C)cc(n1)C)CC1CC1
• InChI: InChI=1S/C17H27N3O/c1-13-8-14(2)19-16(18-13)10-20-7-3-6-17(11-20,12-21)9-15-4-5-15/h8,15,21H,3-7,9-12H2,1-2H3
• InChIKey: JEZIJOAPWKUPGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[(4,6-dimethyl-2-pyrimidinyl)methyl]-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): 0.6691873
• LogD (pH = 7.4): 1.798728
• Log P: 1.8742449
• 摩尔折射率: 84.6935 cm^3
• 极化性: 33.0092 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: 2.34
• LOG S: -2.3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5