4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-[(5-methylthiophen-2-yl)methyl]piperidine

• ChemBase编号: 553191
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: n1(c(nnc1C1CCN(Cc2sc(cc2)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C19H26N6S/c1-14-4-5-17(26-14)12-24-9-6-16(7-10-24)19-22-21-18(23(19)3)13-25-11-8-20-15(25)2/h4-5,8,11,16H,6-7,9-10,12-13H2,1-3H3
• InChIKey: XSHVCNKSNGVHDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-[(5-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-[(5-methylthiophen-2-yl)methyl]piperidine
• 别名: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-[(5-methyl-2-thienyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1322474
• LogD (pH = 7.4): 0.274747
• Log P: 2.0368164
• 摩尔折射率: 107.0833 cm^3
• 极化性: 39.738132 Å^3
• 极化表面积: 51.77 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: 1.6
• LOG S: -2.26
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5