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

• ChemBase编号: 855228
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NCC2CCOCC2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(nc1)NCC1CCOCC1
• InChI: InChI=1S/C22H31N5O2/c28-22(27-12-2-1-4-20(27)7-13-26-11-3-10-25-26)19-5-6-21(24-17-19)23-16-18-8-14-29-15-9-18/h3,5-6,10-11,17-18,20H,1-2,4,7-9,12-16H2,(H,23,24)
• InChIKey: DBDZZCSWCXVWPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6145934
• LogD (pH = 7.4): 1.7403772
• Log P: 1.7422622
• 摩尔折射率: 126.2437 cm^3
• 极化性: 42.987732 Å^3
• 极化表面积: 72.28 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: 2.04
• LOG S: -5.19
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7