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

• ChemBase编号: 700925
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2C(CCO)CCCC2)noc(c1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: OCCC1CCCCN1C(=O)c1noc(c1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3O3/c25-12-9-18-7-3-4-10-24(18)21(26)20-13-19(27-22-20)15-23-11-8-16-5-1-2-6-17(16)14-23/h1-2,5-6,13,18,25H,3-4,7-12,14-15H2
• InChIKey: NTLLLRUXXQRGGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.923277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64622974
• LogD (pH = 7.4): 1.837753
• Log P: 1.9273844
• 摩尔折射率: 105.3121 cm^3
• 极化性: 39.617874 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.12
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5