3-{1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl}phenol

• ChemBase编号: 542158
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N1CCC(c2cc(O)ccc2)CC1)c1cnc(N(C)C)cc1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H23N3O2/c1-21(2)18-7-6-16(13-20-18)19(24)22-10-8-14(9-11-22)15-4-3-5-17(23)12-15/h3-7,12-14,23H,8-11H2,1-2H3
• InChIKey: RBBSDGQRNJONIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl}phenol
• IUPAC传统名: 3-{1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl}phenol
• 别名: 3-(1-{[6-(dimethylamino)pyridin-3-yl]carbonyl}piperidin-4-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.45468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6230657
• LogD (pH = 7.4): 2.7184663
• Log P: 2.723691
• 摩尔折射率: 96.2815 cm^3
• 极化性: 35.759544 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.76
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3