1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol

• ChemBase编号: 760361
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(ncc(CN2CC(CN(C)C)(O)CCC2)cn1)C1CCCCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1cnc(nc1)C1CCCCC1)C
• InChI: InChI=1S/C19H32N4O/c1-22(2)14-19(24)9-6-10-23(15-19)13-16-11-20-18(21-12-16)17-7-4-3-5-8-17/h11-12,17,24H,3-10,13-15H2,1-2H3
• InChIKey: PNZMPKWXGLSJCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
• IUPAC传统名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
• 别名: 1-[(2-cyclohexyl-5-pyrimidinyl)methyl]-3-[(dimethylamino)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.0417385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2574503
• LogD (pH = 7.4): -0.025958102
• Log P: 2.0124812
• 摩尔折射率: 98.5038 cm^3
• 极化性: 38.298553 Å^3
• 极化表面积: 52.49 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.68
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5