4-{5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}-1,4-oxazepane

• ChemBase编号: 319201
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)c2cnc(N3CCCOCC3)cc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCOCCC1)N1CCCC(C1)Cn1ccnc1
• InChI: InChI=1S/C20H27N5O2/c26-20(25-7-1-3-17(15-25)14-23-9-6-21-16-23)18-4-5-19(22-13-18)24-8-2-11-27-12-10-24/h4-6,9,13,16-17H,1-3,7-8,10-12,14-15H2
• InChIKey: MKYXXVHZSMKXLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39896208
• LogD (pH = 7.4): 0.94523305
• Log P: 1.0147725
• 摩尔折射率: 105.5466 cm^3
• 极化性: 39.31679 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.09
• LOG S: -3.13
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4