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

• ChemBase编号: 493759
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1nc2c(n1CCNC(=O)C1CN(C(=O)CC1)CCN(C)C)cccc2
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NCCn1nnc2c1cccc2)C
• InChI: InChI=1S/C18H26N6O2/c1-22(2)11-12-23-13-14(7-8-17(23)25)18(26)19-9-10-24-16-6-4-3-5-15(16)20-21-24/h3-6,14H,7-13H2,1-2H3,(H,19,26)
• InChIKey: HRSLVAMNAZUDAL-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-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-1-[2-(dimethylamino)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.634979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6985812
• LogD (pH = 7.4): -0.9432631
• Log P: 0.15609868
• 摩尔折射率: 109.8846 cm^3
• 极化性: 39.083515 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -1.34
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6