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

• ChemBase编号: 320480
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1nc2c(n1CCCNC(=O)C1CN(C(=O)CC1)CCN(C)C)cccc2
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NCCCn1nnc2c1cccc2)C
• InChI: InChI=1S/C19H28N6O2/c1-23(2)12-13-24-14-15(8-9-18(24)26)19(27)20-10-5-11-25-17-7-4-3-6-16(17)21-22-25/h3-4,6-7,15H,5,8-14H2,1-2H3,(H,20,27)
• InChIKey: QWKVEIGFHRVASD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.735722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6386216
• LogD (pH = 7.4): -0.8833034
• Log P: 0.21605842
• 摩尔折射率: 114.75 cm^3
• 极化性: 40.923965 Å^3
• 极化表面积: 83.36 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.75
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7