(3R)-3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 785078
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: C(=O)(N1CCN(c2ncccc2C)CC1)[C@@H]1NCc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C20H24N4O/c1-15-5-4-8-21-19(15)23-9-11-24(12-10-23)20(25)18-13-16-6-2-3-7-17(16)14-22-18/h2-8,18,22H,9-14H2,1H3/t18-/m1/s1
• InChIKey: MIXVDIQLEIGWDR-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: (3R)-3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• 别名: (3R)-3-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9734716
• LogD (pH = 7.4): 1.7955743
• Log P: 2.5302784
• 摩尔折射率: 99.8075 cm^3
• 极化性: 37.935867 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.91
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2