{1-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl}methanol

• ChemBase编号: 830493
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(N1CC(N2CCC(CC2)CO)CCC1)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCCC(C1)N1CCC(CC1)CO
• InChI: InChI=1S/C19H29N3O3/c1-2-25-18-17(6-3-9-20-18)19(24)22-10-4-5-16(13-22)21-11-7-15(14-23)8-12-21/h3,6,9,15-16,23H,2,4-5,7-8,10-14H2,1H3
• InChIKey: SDHXJFJZOIZSBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]piperidin-4-yl}methanol
• 别名: {1'-[(2-ethoxy-3-pyridinyl)carbonyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6799515
• LogD (pH = 7.4): 0.08529917
• Log P: 1.1100295
• 摩尔折射率: 98.0708 cm^3
• 极化性: 37.58382 Å^3
• 极化表面积: 65.9 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: 1.07
• LOG S: -2.65
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5