N-(1,4-oxazepan-6-ylmethyl)-5-(piperidine-1-carbonyl)pyridin-2-amine

• ChemBase编号: 371789
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(c1cnc(NCC2CNCCOC2)cc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1CNCCOC1)N1CCCCC1
• InChI: InChI=1S/C17H26N4O2/c22-17(21-7-2-1-3-8-21)15-4-5-16(20-12-15)19-11-14-10-18-6-9-23-13-14/h4-5,12,14,18H,1-3,6-11,13H2,(H,19,20)
• InChIKey: MJSBUNDKJUUGCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-oxazepan-6-ylmethyl)-5-(piperidine-1-carbonyl)pyridin-2-amine
• IUPAC传统名: N-(1,4-oxazepan-6-ylmethyl)-5-(piperidine-1-carbonyl)pyridin-2-amine
• 别名: N-(1,4-oxazepan-6-ylmethyl)-5-(piperidin-1-ylcarbonyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8622017
• LogD (pH = 7.4): -1.6619644
• Log P: 0.4420496
• 摩尔折射率: 91.7785 cm^3
• 极化性: 34.428368 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 0.17
• LOG S: -2.98
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4