2-[4-({[bis(propan-2-yl)carbamoyl]amino}methyl)-1,2,3,6-tetrahydropyridin-1-yl]propanamide

• ChemBase编号: 513006
• 分子式: C16H30N4O2
• 平均质量: 310.435
• 单一同位素质量: 310.23687622
• SMILES: C(=O)(N(C(C)C)C(C)C)NCC1=CCN(C(C(=O)N)C)CC1
• Canonical SMILES: NC(=O)C(N1CCC(=CC1)CNC(=O)N(C(C)C)C(C)C)C
• InChI: InChI=1S/C16H30N4O2/c1-11(2)20(12(3)4)16(22)18-10-14-6-8-19(9-7-14)13(5)15(17)21/h6,11-13H,7-10H2,1-5H3,(H2,17,21)(H,18,22)
• InChIKey: KIODPQJNMLCLDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[bis(propan-2-yl)carbamoyl]amino}methyl)-1,2,3,6-tetrahydropyridin-1-yl]propanamide
• IUPAC传统名: 2-(4-{[(diisopropylcarbamoyl)amino]methyl}-3,6-dihydro-2H-pyridin-1-yl)propanamide
• 别名: 2-[4-({[(diisopropylamino)carbonyl]amino}methyl)-3,6-dihydropyridin-1(2H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.408787
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3406851
• LogD (pH = 7.4): 0.17702761
• Log P: 0.4094538
• 摩尔折射率: 89.4563 cm^3
• 极化性: 34.311695 Å^3
• 极化表面积: 78.67 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: 0.45
• LOG S: -1.85
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6