3-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}pyridin-2-ol

• ChemBase编号: 849438
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(N1CC(N(Cc2ccncc2)CC)CCC1)c1c(nccc1)O
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1cccnc1O)Cc1ccncc1
• InChI: InChI=1S/C19H24N4O2/c1-2-22(13-15-7-10-20-11-8-15)16-5-4-12-23(14-16)19(25)17-6-3-9-21-18(17)24/h3,6-11,16H,2,4-5,12-14H2,1H3,(H,21,24)
• InChIKey: SZWMKEJDFFOHLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}pyridin-2-ol
• IUPAC传统名: 3-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}pyridin-2-ol
• 别名: 3-({3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}carbonyl)-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.030008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.54423124
• LogD (pH = 7.4): 1.204769
• Log P: 2.1832364
• 摩尔折射率: 97.5019 cm^3
• 极化性: 37.09641 Å^3
• 极化表面积: 69.56 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: -0.14
• LOG S: -1.57
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5