1-{1-[6-(hydroxymethyl)pyridine-2-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 568912
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(N1CCC(C(Cc2ccccc2)O)CC1)c1nc(CO)ccc1
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C20H24N2O3/c23-14-17-7-4-8-18(21-17)20(25)22-11-9-16(10-12-22)19(24)13-15-5-2-1-3-6-15/h1-8,16,19,23-24H,9-14H2
• InChIKey: AUKNRPVDQYRGND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(hydroxymethyl)pyridine-2-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[6-(hydroxymethyl)pyridine-2-carbonyl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-(1-{[6-(hydroxymethyl)-2-pyridinyl]carbonyl}-4-piperidinyl)-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.060701
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6050938
• LogD (pH = 7.4): 1.6050998
• Log P: 1.6051
• 摩尔折射率: 96.2747 cm^3
• 极化性: 37.02336 Å^3
• 极化表面积: 73.66 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: 2
• Log P: 0.09
• LOG S: -3.07
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5