5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 693925
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: C(=O)(N1CCN(C2Cc3c(CC2)cccc3)CC1)c1cnc(cc1)N
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O/c21-19-8-6-17(14-22-19)20(25)24-11-9-23(10-12-24)18-7-5-15-3-1-2-4-16(15)13-18/h1-4,6,8,14,18H,5,7,9-13H2,(H2,21,22)
• InChIKey: RGHPXVWGGLEUIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: 5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyridin-2-amine
• 别名: 5-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.011271494
• LogD (pH = 7.4): 1.8048836
• Log P: 2.2235756
• 摩尔折射率: 100.7853 cm^3
• 极化性: 37.64346 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.51
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 2