1-(1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)propan-1-one

• ChemBase编号: 683162
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(n2c(nn1)cccc2)C1CN(CCC(=O)N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCN1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C23H27N5O/c29-22(27-15-10-18-6-1-2-7-19(18)17-27)11-14-26-12-5-8-20(16-26)23-25-24-21-9-3-4-13-28(21)23/h1-4,6-7,9,13,20H,5,8,10-12,14-17H2
• InChIKey: OKTIAGRKSJHYST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)propan-1-one
• 别名: 2-[3-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4660937
• LogD (pH = 7.4): 0.16932267
• Log P: 1.684463
• 摩尔折射率: 116.4874 cm^3
• 极化性: 43.450005 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 1.81
• LOG S: -3.58
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4