6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 341842
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(c2ncc(C(=O)O)cc2)CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O2/c24-20(25)17-6-8-19(21-14-17)23-11-9-22(10-12-23)18-7-5-15-3-1-2-4-16(15)13-18/h1-4,6,8,14,18H,5,7,9-13H2,(H,24,25)
• InChIKey: LLFGCSGLZGWTCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]pyridine-3-carboxylic acid
• 别名: 6-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.8037941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64539105
• LogD (pH = 7.4): 0.7709568
• Log P: 0.7821188
• 摩尔折射率: 98.8979 cm^3
• 极化性: 37.13338 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.38
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3