1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase编号: 394790
• 分子式: C17H24ClN5S
• 平均质量: 365.92396
• 单一同位素质量: 365.14409447
• SMILES: n1c(sc(c1Cl)CN1CC(Cn2cncc2)CCC1)N1CCCC1
• Canonical SMILES: Clc1nc(sc1CN1CCCC(C1)Cn1cncc1)N1CCCC1
• InChI: InChI=1S/C17H24ClN5S/c18-16-15(24-17(20-16)23-7-1-2-8-23)12-21-6-3-4-14(10-21)11-22-9-5-19-13-22/h5,9,13-14H,1-4,6-8,10-12H2
• InChIKey: GYSYTPRKIQYNNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC传统名: 1-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-(imidazol-1-ylmethyl)piperidine
• 别名: 1-{[4-chloro-2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-(1H-imidazol-1-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.57596177
• LogD (pH = 7.4): 2.5195925
• Log P: 3.145434
• 摩尔折射率: 100.9939 cm^3
• 极化性: 37.86382 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.86
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5