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

• ChemBase编号: 451005
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(Cc2c(CC1)cccc2)C1CCN(C(=O)CCn2cnnc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCc2c(C1)cccc2)CCn1cnnc1
• InChI: InChI=1S/C19H25N5O/c25-19(8-9-22-14-20-21-15-22)23-11-6-18(7-12-23)24-10-5-16-3-1-2-4-17(16)13-24/h1-4,14-15,18H,5-13H2
• InChIKey: LCKOETBRBVKZLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
• 别名: 2-{1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-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): -2.903636
• LogD (pH = 7.4): -1.2816089
• Log P: 0.2645735
• 摩尔折射率: 99.8986 cm^3
• 极化性: 37.30998 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: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.79
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4