N-cyclopentyl-2-[4-(acetamidomethyl)-5-methyl-1,2,3,6-tetrahydropyridin-1-yl]propanamide

• ChemBase编号: 833918
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: N1(CC(=C(CNC(=O)C)CC1)C)C(C(=O)NC1CCCC1)C
• Canonical SMILES: CC(=O)NCC1=C(C)CN(CC1)C(C(=O)NC1CCCC1)C
• InChI: InChI=1S/C17H29N3O2/c1-12-11-20(9-8-15(12)10-18-14(3)21)13(2)17(22)19-16-6-4-5-7-16/h13,16H,4-11H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: PZDSWRNQSXKVCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[4-(acetamidomethyl)-5-methyl-1,2,3,6-tetrahydropyridin-1-yl]propanamide
• IUPAC传统名: N-cyclopentyl-2-[4-(acetamidomethyl)-3-methyl-5,6-dihydro-2H-pyridin-1-yl]propanamide
• 别名: 2-[4-[(acetylamino)methyl]-5-methyl-3,6-dihydropyridin-1(2H)-yl]-N-cyclopentylpropanamide

理论计算性质

JChem

• Acid pKa: 15.301271
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.407473
• LogD (pH = 7.4): 0.22423825
• Log P: 0.5706205
• 摩尔折射率: 88.2433 cm^3
• 极化性: 34.285114 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 0.89
• LOG S: -2.2
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5