N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1,4-dimethylpiperidine-4-carboxamide

• ChemBase编号: 703331
• 分子式: C16H29N5O2
• 平均质量: 323.43376
• 单一同位素质量: 323.23212519
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)C1(CCN(CC1)C)C)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)C1(C)CCN(CC1)C)C
• InChI: InChI=1S/C16H29N5O2/c1-13(14-19-17-12-21(14)8-5-11-23-4)18-15(22)16(2)6-9-20(3)10-7-16/h12-13H,5-11H2,1-4H3,(H,18,22)
• InChIKey: UFMZGNGCPZIMIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1,4-dimethylpiperidine-4-carboxamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-1,4-dimethylpiperidine-4-carboxamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1,4-dimethylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.139463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.466917
• LogD (pH = 7.4): -1.8992555
• Log P: -0.2398297
• 摩尔折射率: 92.0 cm^3
• 极化性: 34.67968 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.84
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7