N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 765493
• 分子式: C16H20N2O
• 平均质量: 256.3428
• 单一同位素质量: 256.15756327
• SMILES: C(=O)(N1CC=C(CC1)C)Nc1c2c(ccc1)CCC2
• Canonical SMILES: CC1=CCN(CC1)C(=O)Nc1cccc2c1CCC2
• InChI: InChI=1S/C16H20N2O/c1-12-8-10-18(11-9-12)16(19)17-15-7-3-5-13-4-2-6-14(13)15/h3,5,7-8H,2,4,6,9-11H2,1H3,(H,17,19)
• InChIKey: QKTKONJKQPYEEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.485269
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.2201614
• LogD (pH = 7.4): 3.2201612
• Log P: 3.2201614
• 摩尔折射率: 79.6589 cm^3
• 极化性: 29.223095 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.96
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1