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

• ChemBase编号: 585582
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)noc(c1)COc1cc2c(cc1)CCCC2
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C27H31N3O3/c31-27(30-16-6-4-10-23(30)13-12-22-9-3-5-15-28-22)26-18-25(33-29-26)19-32-24-14-11-20-7-1-2-8-21(20)17-24/h3,5,9,11,14-15,17-18,23H,1-2,4,6-8,10,12-13,16,19H2
• InChIKey: VJYPZHDIDXQWAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.937422
• LogD (pH = 7.4): 4.984139
• Log P: 4.984771
• 摩尔折射率: 127.6354 cm^3
• 极化性: 48.600113 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.53
• LOG S: -6.82
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7