3-[(dimethylamino)methyl]-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-ol

• ChemBase编号: 839190
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C18H23N5O2/c1-22(2)12-18(25)6-4-8-23(13-18)17(24)15-10-20-16(21-11-15)14-5-3-7-19-9-14/h3,5,7,9-11,25H,4,6,8,12-13H2,1-2H3
• InChIKey: UGERNTVWXKPCHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.022665
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3062081
• LogD (pH = 7.4): -1.6386197
• Log P: -0.036995493
• 摩尔折射率: 106.2605 cm^3
• 极化性: 36.90999 Å^3
• 极化表面积: 82.45 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: 6
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.13
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4