4-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1-cyclopentylpiperazin-2-one

• ChemBase编号: 653481
• 分子式: C17H25ClN4OS
• 平均质量: 368.9246
• 单一同位素质量: 368.14376012
• SMILES: n1c(sc(c1Cl)CN1CC(=O)N(CC1)C1CCCC1)N1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)Cc1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C17H25ClN4OS/c18-16-14(24-17(19-16)21-7-3-4-8-21)11-20-9-10-22(15(23)12-20)13-5-1-2-6-13/h13H,1-12H2
• InChIKey: KWPWBOTUGDBAJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1-cyclopentylpiperazin-2-one
• IUPAC传统名: 4-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1-cyclopentylpiperazin-2-one
• 别名: 4-[(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-1-cyclopentylpiperazin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.92441
• LogD (pH = 7.4): 3.0282593
• Log P: 3.0297577
• 摩尔折射率: 99.0466 cm^3
• 极化性: 37.563717 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 1.45
• LOG S: -3.13
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4