5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-N-[2-(pyridin-3-yl)ethyl]pyridin-2-amine

• ChemBase编号: 473013
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(NCCc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCCc1cccnc1)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C22H26N6O/c29-22(27-13-7-19(8-14-27)17-28-12-2-10-26-28)20-4-5-21(25-16-20)24-11-6-18-3-1-9-23-15-18/h1-5,9-10,12,15-16,19H,6-8,11,13-14,17H2,(H,24,25)
• InChIKey: KNKSUIDDRPXZPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-N-[2-(pyridin-3-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-N-[2-(pyridin-3-yl)ethyl]pyridin-2-amine
• 别名: 5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-N-[2-(3-pyridinyl)ethyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2288345
• LogD (pH = 7.4): 1.6078585
• Log P: 1.6146066
• 摩尔折射率: 125.7333 cm^3
• 极化性: 42.3483 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -5.62
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7