N1-(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)propane-1,3-diamine

• ChemBase编号: 594547
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NCCCN)cc1
• Canonical SMILES: NCCCNc1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H28N6O/c20-9-3-10-21-18-7-6-16(15-22-18)19(26)25-13-2-1-5-17(25)8-14-24-12-4-11-23-24/h4,6-7,11-12,15,17H,1-3,5,8-10,13-14,20H2,(H,21,22)
• InChIKey: ZFNKSULZJZKEPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)propane-1,3-diamine
• IUPAC传统名: N1-(5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)propane-1,3-diamine
• 别名: N-[5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)pyridin-2-yl]propane-1,3-diamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5559182
• LogD (pH = 7.4): -1.7433959
• Log P: 0.5834513
• 摩尔折射率: 115.7654 cm^3
• 极化性: 39.019966 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.4
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 8