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

• ChemBase编号: 786158
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: n1nc(cn1CC1CCN(C(=O)C2CCCCCC2)CC1)CNC(=O)N
• Canonical SMILES: O=C(C1CCCCCC1)N1CCC(CC1)Cn1nnc(c1)CNC(=O)N
• InChI: InChI=1S/C18H30N6O2/c19-18(26)20-11-16-13-24(22-21-16)12-14-7-9-23(10-8-14)17(25)15-5-3-1-2-4-6-15/h13-15H,1-12H2,(H3,19,20,26)
• InChIKey: KTZDUCPATZKSEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.692227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9851394
• LogD (pH = 7.4): 0.9851435
• Log P: 0.98514354
• 摩尔折射率: 109.7336 cm^3
• 极化性: 37.78264 Å^3
• 极化表面积: 106.14 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: 2
• Log P: -0.07
• LOG S: -3.09
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5