{1-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}methanol

• ChemBase编号: 666525
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2C(CO)CCCC2)noc(c1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: OCC1CCCCN1C(=O)c1noc(c1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O3/c24-14-17-7-3-4-9-23(17)20(25)19-11-18(26-21-19)13-22-10-8-15-5-1-2-6-16(15)12-22/h1-2,5-6,11,17,24H,3-4,7-10,12-14H2
• InChIKey: DPAKXZYQBSVIHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}methanol
• IUPAC传统名: {1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}methanol
• 别名: (1-{[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)isoxazol-3-yl]carbonyl}piperidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.0938635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5863038
• LogD (pH = 7.4): 1.7778001
• Log P: 1.8674247
• 摩尔折射率: 100.4467 cm^3
• 极化性: 37.78001 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.71
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4