({1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)urea

• ChemBase编号: 492926
• 分子式: C14H24N6OS2
• 平均质量: 356.50996
• 单一同位素质量: 356.14530142
• SMILES: n1n(cc(n1)CNC(=O)N)C1CCN(C2CSCCSC2)CC1
• Canonical SMILES: NC(=O)NCc1nnn(c1)C1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C14H24N6OS2/c15-14(21)16-7-11-8-20(18-17-11)12-1-3-19(4-2-12)13-9-22-5-6-23-10-13/h8,12-13H,1-7,9-10H2,(H3,15,16,21)
• InChIKey: CMZWEQSRIQNHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)urea
• IUPAC传统名: {1-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methylurea
• 别名: N-({1-[1-(1,4-dithiepan-6-yl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.605956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5534468
• LogD (pH = 7.4): -2.0078235
• Log P: -0.3068129
• 摩尔折射率: 107.2006 cm^3
• 极化性: 36.849712 Å^3
• 极化表面积: 89.07 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: 4
• 质子供体: 2
• Log P: -0.93
• LOG S: -2.32
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4