3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 780118
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=c1[nH]c2CCCc2cc1C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H27N3O2/c27-22-20(15-18-6-3-7-21(18)24-22)23(28)26-12-10-25(11-13-26)19-9-8-16-4-1-2-5-17(16)14-19/h1-2,4-5,15,19H,3,6-14H2,(H,24,27)
• InChIKey: VNWZTFZDJMLVEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• Acid pKa: 10.963642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14235428
• LogD (pH = 7.4): 1.5926111
• Log P: 2.153223
• 摩尔折射率: 111.5566 cm^3
• 极化性: 42.025173 Å^3
• 极化表面积: 52.65 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: 2.04
• LOG S: -3.69
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2