N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 573056
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: n1nc2c(n1CCNC(=O)C1CN(C(=O)CC1)CCCc1ccccc1)cccc2
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C23H27N5O2/c29-22-13-12-19(17-27(22)15-6-9-18-7-2-1-3-8-18)23(30)24-14-16-28-21-11-5-4-10-20(21)25-26-28/h1-5,7-8,10-11,19H,6,9,12-17H2,(H,24,30)
• InChIKey: KTSYYJWYDOQBGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.536752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5951529
• LogD (pH = 7.4): 2.5951571
• Log P: 2.5951571
• 摩尔折射率: 125.8341 cm^3
• 极化性: 45.309757 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.47
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8