1-acetyl-N-[1-(1-ethyl-1,2,3,6-tetrahydropyridin-4-yl)propan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 714460
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: N1(C(=O)C)CCC(C(=O)NC(CC2=CCN(CC2)CC)C)CC1
• Canonical SMILES: CCN1CCC(=CC1)CC(NC(=O)C1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C18H31N3O2/c1-4-20-9-5-16(6-10-20)13-14(2)19-18(23)17-7-11-21(12-8-17)15(3)22/h5,14,17H,4,6-13H2,1-3H3,(H,19,23)
• InChIKey: GLXPTOYCAYCBMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.28464067
• 摩尔折射率: 94.1706 cm^3
• 极化性: 36.125843 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.962618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8809354
• LogD (pH = 7.4): -1.2573187

Provided by Chembridge

• Log P: 0.95
• LOG S: -2.36
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1