1-[5-(methoxymethyl)furan-2-carbonyl]-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 381019
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2oc(cc2)COC)CC1)Cc1ncsc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H22N4O3S/c1-25-11-16-2-3-17(26-16)19(24)22-7-4-14(5-8-22)18-20-6-9-23(18)10-15-12-27-13-21-15/h2-3,6,9,12-14H,4-5,7-8,10-11H2,1H3
• InChIKey: MDGVRPPXCKLXJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)furan-2-carbonyl]-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-[5-(methoxymethyl)furan-2-carbonyl]-4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[5-(methoxymethyl)-2-furoyl]-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 摩尔折射率: 102.1525 cm^3
• 极化性: 38.49324 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4349143
• LogD (pH = 7.4): 1.0625805
• Log P: 1.0899734

Provided by Chembridge

• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.58