1-{[3-(5-chloro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 544017
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(C(=O)N2Cc3c(CC2)c(Cl)ccc3)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C19H22ClN3O3/c20-17-3-1-2-13-11-23(9-6-16(13)17)19(25)18-10-15(26-21-18)12-22-7-4-14(24)5-8-22/h1-3,10,14,24H,4-9,11-12H2
• InChIKey: ZLTUVVFTRAWXPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(5-chloro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[3-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• 别名: 1-({3-[(5-chloro-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]isoxazol-5-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18603103
• LogD (pH = 7.4): 1.457581
• Log P: 1.5694977
• 摩尔折射率: 100.8713 cm^3
• 极化性: 37.921177 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.8
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3