2-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 392931
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1(c2cc(C(=O)N3CCC(N4Cc5c(CC4)cccc5)CC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H25N5O/c29-23(19-6-3-7-22(14-19)28-16-24-25-17-28)26-12-9-21(10-13-26)27-11-8-18-4-1-2-5-20(18)15-27/h1-7,14,16-17,21H,8-13,15H2
• InChIKey: NXDGJTPPSROUDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-4-piperidinyl}-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): -1.291723
• LogD (pH = 7.4): 0.33884978
• Log P: 1.8651189
• 摩尔折射率: 126.4677 cm^3
• 极化性: 43.686264 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.64
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3