3-[methyl(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]propan-1-ol

• ChemBase编号: 736463
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(N(CCCO)C)cc1
• Canonical SMILES: OCCCN(c1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C20H29N5O2/c1-23(11-5-15-26)19-8-7-17(16-21-19)20(27)25-13-3-2-6-18(25)9-14-24-12-4-10-22-24/h4,7-8,10,12,16,18,26H,2-3,5-6,9,11,13-15H2,1H3
• InChIKey: VJSNODXZCYILNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]propan-1-ol
• IUPAC传统名: 3-[methyl(5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]propan-1-ol
• 别名: 3-{methyl[5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)pyridin-2-yl]amino}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.932604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2320809
• LogD (pH = 7.4): 1.324277
• Log P: 1.3255988
• 摩尔折射率: 118.3427 cm^3
• 极化性: 39.9625 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.64
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 8