1-(pyrrolidin-1-yl)-2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 820708
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n1(c(ncc1)C1CCN(C(C(=O)N2CCCC2)C)CC1)Cc1ncsc1
• Canonical SMILES: O=C(C(N1CCC(CC1)c1nccn1Cc1cscn1)C)N1CCCC1
• InChI: InChI=1S/C19H27N5OS/c1-15(19(25)23-7-2-3-8-23)22-9-4-16(5-10-22)18-20-6-11-24(18)12-17-13-26-14-21-17/h6,11,13-16H,2-5,7-10,12H2,1H3
• InChIKey: BGGSDJOFVYIFMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9426575
• LogD (pH = 7.4): 0.5555127
• Log P: 1.2458347
• 摩尔折射率: 103.1104 cm^3
• 极化性: 39.58107 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.69
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5