[1-(4,6-dimethylpyridine-3-carbonyl)-3-(2-methoxyethyl)piperidin-3-yl]methanol

• ChemBase编号: 792770
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(c1c(cc(nc1)C)C)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1cnc(cc1C)C
• InChI: InChI=1S/C17H26N2O3/c1-13-9-14(2)18-10-15(13)16(21)19-7-4-5-17(11-19,12-20)6-8-22-3/h9-10,20H,4-8,11-12H2,1-3H3
• InChIKey: ATMBWBRBOQDNDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4,6-dimethylpyridine-3-carbonyl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(4,6-dimethylpyridine-3-carbonyl)-3-(2-methoxyethyl)piperidin-3-yl]methanol
• 别名: [1-[(4,6-dimethyl-3-pyridinyl)carbonyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4377769
• LogD (pH = 7.4): 0.6581726
• Log P: 0.6619426
• 摩尔折射率: 86.4729 cm^3
• 极化性: 32.960655 Å^3
• 极化表面积: 62.66 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: 0.02
• LOG S: -2.76
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5