3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-1-[2-(3-phenylpiperidin-1-yl)ethyl]urea

• ChemBase编号: 517108
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12nn(nc1cccc2NC(=O)NCCN1CC(c2ccccc2)CCC1)C
• Canonical SMILES: O=C(Nc1cccc2c1nn(n2)C)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-26-24-19-11-5-10-18(20(19)25-26)23-21(28)22-12-14-27-13-6-9-17(15-27)16-7-3-2-4-8-16/h2-5,7-8,10-11,17H,6,9,12-15H2,1H3,(H2,22,23,28)
• InChIKey: UWAAQWMEVFPGQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-1-[2-(3-phenylpiperidin-1-yl)ethyl]urea
• IUPAC传统名: 3-(2-methyl-1,2,3-benzotriazol-4-yl)-1-[2-(3-phenylpiperidin-1-yl)ethyl]urea
• 别名: N-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-N'-[2-(3-phenylpiperidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.503315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22041114
• LogD (pH = 7.4): 1.9886749
• Log P: 2.9822116
• 摩尔折射率: 122.7603 cm^3
• 极化性: 42.91522 Å^3
• 极化表面积: 75.08 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: 3.35
• LOG S: -4.82
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5