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

• ChemBase编号: 722641
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)Cc1cc2cc3CCCc3cc2[nH]c1=O
• InChI: InChI=1S/C20H27N3O/c1-2-6-22-7-9-23(10-8-22)14-18-12-17-11-15-4-3-5-16(15)13-19(17)21-20(18)24/h11-13H,2-10,14H2,1H3,(H,21,24)
• InChIKey: ICDRVDKWAIRXGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.825502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07231619
• LogD (pH = 7.4): 1.7512732
• Log P: 3.1548038
• 摩尔折射率: 101.3417 cm^3
• 极化性: 37.86019 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.19
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4