6-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 450170
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C2Cc3c(C2)cccc3)CC(Nc2ncc(C(=O)N(C)C)cc2)CCC1
• Canonical SMILES: CN(C(=O)c1ccc(nc1)NC1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H28N4O/c1-25(2)22(27)18-9-10-21(23-14-18)24-19-8-5-11-26(15-19)20-12-16-6-3-4-7-17(16)13-20/h3-4,6-7,9-10,14,19-20H,5,8,11-13,15H2,1-2H3,(H,23,24)
• InChIKey: OROQSDVXZOEEJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]amino}-N,N-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 19.156029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56623304
• LogD (pH = 7.4): 0.95011425
• Log P: 2.7178004
• 摩尔折射率: 110.8579 cm^3
• 极化性: 41.32797 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.18
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4