4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(1,4-dithiepan-6-yl)piperidine

• ChemBase编号: 760060
• 分子式: C16H26N4S2
• 平均质量: 338.53444
• 单一同位素质量: 338.15988885
• SMILES: n1nc(cn1CC1CCN(C2CSCCSC2)CC1)C1CC1
• Canonical SMILES: C1CSCC(CS1)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C16H26N4S2/c1-2-14(1)16-10-20(18-17-16)9-13-3-5-19(6-4-13)15-11-21-7-8-22-12-15/h10,13-15H,1-9,11-12H2
• InChIKey: AFXQHZNCMPAWNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(1,4-dithiepan-6-yl)piperidine
• IUPAC传统名: 4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-(1,4-dithiepan-6-yl)piperidine
• 别名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(1,4-dithiepan-6-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.97002345
• LogD (pH = 7.4): 0.4240338
• Log P: 2.372413
• 摩尔折射率: 107.9376 cm^3
• 极化性: 37.3474 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.31
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4