3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea

• ChemBase编号: 396004
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c12nn(nc1cccc2NC(=O)NC1CN(Cc2sccc2)CCC1)C
• Canonical SMILES: O=C(Nc1cccc2c1nn(n2)C)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C18H22N6OS/c1-23-21-16-8-2-7-15(17(16)22-23)20-18(25)19-13-5-3-9-24(11-13)12-14-6-4-10-26-14/h2,4,6-8,10,13H,3,5,9,11-12H2,1H3,(H2,19,20,25)
• InChIKey: RUFLXWOZQWUCFW-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-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea
• IUPAC传统名: 3-(2-methyl-1,2,3-benzotriazol-4-yl)-1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]urea
• 别名: N-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-N'-[1-(2-thienylmethyl)piperidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 11.488209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29419908
• LogD (pH = 7.4): 2.0551972
• Log P: 2.7359877
• 摩尔折射率: 114.7654 cm^3
• 极化性: 39.795113 Å^3
• 极化表面积: 75.08 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: 2.26
• LOG S: -3.83
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4