2-(2H-1,2,3-benzotriazol-2-yl)-N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 767250
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(CC1)Cc1ccc(o1)C)C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C21H27N5O2/c1-16-7-8-18(28-16)14-25-11-9-17(10-12-25)13-24(2)21(27)15-26-22-19-5-3-4-6-20(19)23-26/h3-8,17H,9-15H2,1-2H3
• InChIKey: NKMBPSNJHHNKRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)acetamide
• 别名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-methyl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.75532436
• LogD (pH = 7.4): 1.0039313
• Log P: 2.076664
• 摩尔折射率: 119.7187 cm^3
• 极化性: 42.40723 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.48
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6