2-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 348583
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H25N5O/c25-19(23-11-8-16-6-2-3-7-17(16)14-23)18-15-24(21-20-18)13-12-22-9-4-1-5-10-22/h2-3,6-7,15H,1,4-5,8-14H2
• InChIKey: GXORQVPJAQOKQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-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): -0.6051817
• LogD (pH = 7.4): 1.1293783
• Log P: 2.337445
• 摩尔折射率: 109.9015 cm^3
• 极化性: 37.0964 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.84
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4