1-cyclopentyl-4-(quinolin-4-ylmethyl)piperazin-2-one

• ChemBase编号: 438198
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(C(=O)CN(Cc2c3c(ncc2)cccc3)CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C19H23N3O/c23-19-14-21(11-12-22(19)16-5-1-2-6-16)13-15-9-10-20-18-8-4-3-7-17(15)18/h3-4,7-10,16H,1-2,5-6,11-14H2
• InChIKey: ULLFTHDFPNKFMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(quinolin-4-ylmethyl)piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-(quinolin-4-ylmethyl)piperazin-2-one
• 别名: 1-cyclopentyl-4-(quinolin-4-ylmethyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2515824
• LogD (pH = 7.4): 2.311501
• Log P: 2.373867
• 摩尔折射率: 90.6664 cm^3
• 极化性: 36.667988 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.2
• LOG S: -3.33
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3