(1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(2-methoxyethyl)piperidin-3-yl)methanol

• ChemBase编号: 567135
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: n1c(N(C)C)ccc(CN2CC(CO)(CCC2)CCOC)c1
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C17H29N3O2/c1-19(2)16-6-5-15(11-18-16)12-20-9-4-7-17(13-20,14-21)8-10-22-3/h5-6,11,21H,4,7-10,12-14H2,1-3H3
• InChIKey: YAFPNNWTKSAHEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(2-methoxyethyl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{[6-(dimethylamino)pyridin-3-yl]methyl}-3-(2-methoxyethyl)piperidin-3-yl)methanol
• 别名: [1-{[6-(dimethylamino)-3-pyridinyl]methyl}-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4080908
• LogD (pH = 7.4): 0.37940064
• Log P: 1.3630568
• 摩尔折射率: 91.2532 cm^3
• 极化性: 34.771976 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.09
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7