N,N-dimethyl-4-oxo-4-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butanamide

• ChemBase编号: 370134
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)CCC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)CCC(=O)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H27N5O2/c1-23(2)18(26)8-9-19(27)24-12-5-6-16(14-24)20-22-11-13-25(20)15-17-7-3-4-10-21-17/h3-4,7,10-11,13,16H,5-6,8-9,12,14-15H2,1-2H3
• InChIKey: HXEQKEJLPPEMSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-oxo-4-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butanamide
• IUPAC传统名: N,N-dimethyl-4-oxo-4-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}butanamide
• 别名: N,N-dimethyl-4-oxo-4-{3-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6156697
• LogD (pH = 7.4): 0.09715186
• Log P: 0.124489054
• 摩尔折射率: 102.6361 cm^3
• 极化性: 39.554264 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: -0.45
• LOG S: -1.52
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6