{1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-(cyclopropylmethyl)piperidin-3-yl}methanol

• ChemBase编号: 584559
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: c1(ncc(CN2CC(CC3CC3)(CO)CCC2)cn1)C1CCCCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(nc1)C1CCCCC1)CC1CC1
• InChI: InChI=1S/C21H33N3O/c25-16-21(11-17-7-8-17)9-4-10-24(15-21)14-18-12-22-20(23-13-18)19-5-2-1-3-6-19/h12-13,17,19,25H,1-11,14-16H2
• InChIKey: GQIDIMPGPZEUNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9976657
• LogD (pH = 7.4): 2.7747464
• Log P: 3.4903212
• 摩尔折射率: 101.8264 cm^3
• 极化性: 39.727955 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.06
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6