N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-1-cycloheptyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 550902
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1nc2c(n1CCNC(=O)C1CN(C(=O)CC1)C1CCCCCC1)cccc2
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C21H29N5O2/c27-20-12-11-16(15-25(20)17-7-3-1-2-4-8-17)21(28)22-13-14-26-19-10-6-5-9-18(19)23-24-26/h5-6,9-10,16-17H,1-4,7-8,11-15H2,(H,22,28)
• InChIKey: NNHTYCQISMZBCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.664159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.381289
• LogD (pH = 7.4): 2.3812933
• Log P: 2.3812933
• 摩尔折射率: 117.4807 cm^3
• 极化性: 42.350857 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.32
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5