2-{5-[(N-cyclohexylacetamido)methyl]-1,2,3,6-tetrahydropyridin-1-yl}propanamide

• ChemBase编号: 858744
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: N1(C(C(=O)N)C)CC(=CCC1)CN(C(=O)C)C1CCCCC1
• Canonical SMILES: NC(=O)C(N1CCC=C(C1)CN(C1CCCCC1)C(=O)C)C
• InChI: InChI=1S/C17H29N3O2/c1-13(17(18)22)19-10-6-7-15(11-19)12-20(14(2)21)16-8-4-3-5-9-16/h7,13,16H,3-6,8-12H2,1-2H3,(H2,18,22)
• InChIKey: GNIITMLNZKKCIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(N-cyclohexylacetamido)methyl]-1,2,3,6-tetrahydropyridin-1-yl}propanamide
• IUPAC传统名: 2-{3-[(N-cyclohexylacetamido)methyl]-5,6-dihydro-2H-pyridin-1-yl}propanamide
• 别名: 2-[5-{[acetyl(cyclohexyl)amino]methyl}-3,6-dihydropyridin-1(2H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.114458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.63958895
• LogD (pH = 7.4): 0.653071
• Log P: 0.7718279
• 摩尔折射率: 88.5623 cm^3
• 极化性: 34.285114 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.93
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5