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

• ChemBase编号: 502231
• 分子式: C18H21ClN4OS
• 平均质量: 376.90354
• 单一同位素质量: 376.11245999
• SMILES: n1c(sc(c1Cl)CN1CC(=O)N(CC1)c1ccccc1)N1CCCC1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)Cc1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C18H21ClN4OS/c19-17-15(25-18(20-17)22-8-4-5-9-22)12-21-10-11-23(16(24)13-21)14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2
• InChIKey: DDLRFFIKAAABOF-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-phenylpiperazin-2-one
• IUPAC传统名: 4-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1-phenylpiperazin-2-one
• 别名: 4-{[4-chloro-2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.531946
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2601583
• LogD (pH = 7.4): 3.3320167
• Log P: 3.3330142
• 摩尔折射率: 102.411 cm^3
• 极化性: 38.643753 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: 1.75
• LOG S: -3.44
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4