3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 342100
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: n1c(n[nH]c1CCC(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1)Cl
• Canonical SMILES: O=C(N1CCC(CC1)N1CCc2c(C1)cccc2)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C19H24ClN5O/c20-19-21-17(22-23-19)5-6-18(26)24-11-8-16(9-12-24)25-10-7-14-3-1-2-4-15(14)13-25/h1-4,16H,5-13H2,(H,21,22,23)
• InChIKey: FJYYKQPTTKQFFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]propan-1-one
• 别名: 2-{1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 8.270535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2813594
• LogD (pH = 7.4): 0.30516103
• Log P: 0.9470448
• 摩尔折射率: 104.741 cm^3
• 极化性: 39.324387 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.22
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4