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

• ChemBase编号: 717934
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CC2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)CC1CCCC1
• InChI: InChI=1S/C19H26N4OS/c24-18(10-15-4-1-2-5-15)22-8-3-6-16(11-22)19-20-7-9-23(19)12-17-13-25-14-21-17/h7,9,13-16H,1-6,8,10-12H2
• InChIKey: LBAHAYMRYKGTME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-(cyclopentylacetyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7521591
• LogD (pH = 7.4): 2.367387
• Log P: 2.393217
• 摩尔折射率: 98.6688 cm^3
• 极化性: 38.127445 Å^3
• 极化表面积: 51.02 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: 1.94
• LOG S: -3.47
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5