4-{5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}-1,4-oxazepane

• ChemBase编号: 786081
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(N2CCCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCOCCC1)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H31N3O2/c28-24(22-9-10-23(25-19-22)26-13-4-17-29-18-16-26)27-14-11-21(12-15-27)8-7-20-5-2-1-3-6-20/h1-3,5-6,9-10,19,21H,4,7-8,11-18H2
• InChIKey: IFWNAMXRDCHAJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.674616
• LogD (pH = 7.4): 3.7566915
• Log P: 3.757853
• 摩尔折射率: 117.4425 cm^3
• 极化性: 44.25347 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.66
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5