[1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol

• ChemBase编号: 534441
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(N1CCC(C(c2ncccc2)O)CC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C18H22N4O2/c1-2-16-20-11-14(12-21-16)18(24)22-9-6-13(7-10-22)17(23)15-5-3-4-8-19-15/h3-5,8,11-13,17,23H,2,6-7,9-10H2,1H3
• InChIKey: OFNKRAIHFMTTFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• IUPAC传统名: [1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• 别名: {1-[(2-ethyl-5-pyrimidinyl)carbonyl]-4-piperidinyl}(2-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.552011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9983952
• LogD (pH = 7.4): 1.0474055
• Log P: 1.0480702
• 摩尔折射率: 91.0665 cm^3
• 极化性: 34.62398 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -0.95
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4