2-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 504315
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCC(N3Cc4c(CC3)cccc4)CC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H23N5O/c27-21(16-5-6-19-20(13-16)23-24-22-19)25-11-8-18(9-12-25)26-10-7-15-3-1-2-4-17(15)14-26/h1-6,13,18H,7-12,14H2,(H,22,23,24)
• InChIKey: YOVZBGMZRQHNRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-piperidinyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 8.123262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7446446
• LogD (pH = 7.4): 0.8414768
• Log P: 1.3573934
• 摩尔折射率: 106.3032 cm^3
• 极化性: 40.92691 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.83
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2