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

• ChemBase编号: 369345
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)C(N2CCCC2)(C)C)CCC1
• Canonical SMILES: O=C(C(N1CCCC1)(C)C)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C20H29N5OS/c1-20(2,25-9-3-4-10-25)19(26)24-8-5-6-16(12-24)18-21-7-11-23(18)13-17-14-27-15-22-17/h7,11,14-16H,3-6,8-10,12-13H2,1-2H3
• InChIKey: HYYMXNWQNWFCPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(pyrrolidin-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-methyl-2-(pyrrolidin-1-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 1-(2-methyl-2-pyrrolidin-1-ylpropanoyl)-3-[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): -1.6107564
• LogD (pH = 7.4): 0.6337601
• Log P: 1.8345081
• 摩尔折射率: 107.6697 cm^3
• 极化性: 41.49391 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: 1.3
• LOG S: -3.14
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5