3-{[(1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 834468
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C26H29N3O4/c30-26(29-12-9-22(10-13-29)31-17-19-4-3-11-27-16-19)25-15-24(33-28-25)18-32-23-8-7-20-5-1-2-6-21(20)14-23/h3-4,7-8,11,14-16,22H,1-2,5-6,9-10,12-13,17-18H2
• InChIKey: XQMVPKIIQNVTSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 3-({[1-({5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinyl]oxy}methyl)pyridine

理论计算性质

JChem

• Log P: 3.428678
• 摩尔折射率: 125.3665 cm^3
• 极化性: 47.460365 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3685288
• LogD (pH = 7.4): 3.4278526

Provided by Chembridge

• Log P: 2.66
• LOG S: -5.64
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0