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

• ChemBase编号: 625981
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCn2c(ncc2)C)CC1)Cc1ncsc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cscn1)CCn1ccnc1C
• InChI: InChI=1S/C19H24N6OS/c1-15-20-5-10-23(15)9-4-18(26)24-7-2-16(3-8-24)19-21-6-11-25(19)12-17-13-27-14-22-17/h5-6,10-11,13-14,16H,2-4,7-9,12H2,1H3
• InChIKey: NDLVPNFDNAOJAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-methylimidazol-1-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-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): -1.1478963
• LogD (pH = 7.4): 0.24852552
• Log P: 0.5196329
• 摩尔折射率: 104.137 cm^3
• 极化性: 39.684635 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.17
• LOG S: -3.17
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6