N,N-dimethyl-4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}piperidine-1-carboxamide

• ChemBase编号: 579859
• 分子式: C17H29N7O2
• 平均质量: 363.45786
• 单一同位素质量: 363.2382732
• SMILES: C(=O)(N1CCC(C(=O)N2CCN(CCn3ncnc3)CC2)CC1)N(C)C
• Canonical SMILES: CN(C(=O)N1CCC(CC1)C(=O)N1CCN(CC1)CCn1ncnc1)C
• InChI: InChI=1S/C17H29N7O2/c1-20(2)17(26)23-5-3-15(4-6-23)16(25)22-10-7-21(8-11-22)9-12-24-14-18-13-19-24/h13-15H,3-12H2,1-2H3
• InChIKey: WIECTNFRQNMLOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}piperidine-1-carboxamide
• 别名: N,N-dimethyl-4-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.381179
• LogD (pH = 7.4): -1.4139781
• Log P: -1.3654286
• 摩尔折射率: 110.9435 cm^3
• 极化性: 37.477627 Å^3
• 极化表面积: 77.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.69
• LOG S: -2.57
• 极化表面积: 77.81 Å^2
• 可自由旋转的化学键: 4