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

• ChemBase编号: 843585
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: n1nc(cn1CC1CCN(C2CC(CCC2)(C)C)CC1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1nnn(c1)CC1CCN(CC1)C1CCCC(C1)(C)C
• InChI: InChI=1S/C18H32N6O/c1-18(2)7-3-4-16(10-18)23-8-5-14(6-9-23)12-24-13-15(21-22-24)11-20-17(19)25/h13-14,16H,3-12H2,1-2H3,(H3,19,20,25)
• InChIKey: UBXCVEXLUFTAGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.661018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9033644
• LogD (pH = 7.4): -1.4189283
• Log P: 1.5865151
• 摩尔折射率: 109.6971 cm^3
• 极化性: 38.062664 Å^3
• 极化表面积: 89.07 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: 1.72
• LOG S: -3.21
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5