3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 470565
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: O=c1[nH]c2cc3CCCc3cc2cc1CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C23H25N3O/c27-23-21(13-20-12-18-2-1-3-19(18)14-22(20)25-23)15-26-10-6-17(7-11-26)16-4-8-24-9-5-16/h4-5,8-9,12-14,17H,1-3,6-7,10-11,15H2,(H,25,27)
• InChIKey: VPGKOEMQZIDTMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}-1H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• Acid pKa: 13.825523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2902581
• LogD (pH = 7.4): 2.0953617
• Log P: 3.4818704
• 摩尔折射率: 110.6477 cm^3
• 极化性: 41.267918 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.46
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3