N-{2-[1-(2-acetamidoethyl)-1,2,3,6-tetrahydropyridin-4-yl]ethyl}piperidine-1-carboxamide

• ChemBase编号: 366376
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: C(=O)(N1CCCCC1)NCCC1=CCN(CC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCN1CCC(=CC1)CCNC(=O)N1CCCCC1
• InChI: InChI=1S/C17H30N4O2/c1-15(22)18-9-14-20-12-6-16(7-13-20)5-8-19-17(23)21-10-3-2-4-11-21/h6H,2-5,7-14H2,1H3,(H,18,22)(H,19,23)
• InChIKey: PXQZQAXBKDEZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(2-acetamidoethyl)-1,2,3,6-tetrahydropyridin-4-yl]ethyl}piperidine-1-carboxamide
• IUPAC传统名: N-{2-[1-(2-acetamidoethyl)-3,6-dihydro-2H-pyridin-4-yl]ethyl}piperidine-1-carboxamide
• 别名: N-(2-{1-[2-(acetylamino)ethyl]-1,2,3,6-tetrahydropyridin-4-yl}ethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.564982
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6381776
• LogD (pH = 7.4): -0.87987274
• Log P: -0.21622695
• 摩尔折射率: 93.0114 cm^3
• 极化性: 35.42612 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.32
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6