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

• ChemBase编号: 421213
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)c2cnc(NC3CCOCC3)cc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCOCC1)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C20H27N5O2/c26-20(25-8-1-2-16(14-25)13-24-9-7-21-15-24)17-3-4-19(22-12-17)23-18-5-10-27-11-6-18/h3-4,7,9,12,15-16,18H,1-2,5-6,8,10-11,13-14H2,(H,22,23)
• InChIKey: SOILPVNRHBJMJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-(oxan-4-yl)pyridin-2-amine
• IUPAC传统名: 5-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-(oxan-4-yl)pyridin-2-amine
• 别名: 5-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]carbonyl}-N-(tetrahydro-2H-pyran-4-yl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.778187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15321139
• LogD (pH = 7.4): 0.42910296
• Log P: 0.49923357
• 摩尔折射率: 105.8474 cm^3
• 极化性: 39.317387 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.45
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5