4-(dimethylamino)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 532636
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCCN(C)C)CC1)Cc1ccncc1
• Canonical SMILES: CN(CCCC(=O)N1CCC(CC1)c1nccn1Cc1ccncc1)C
• InChI: InChI=1S/C20H29N5O/c1-23(2)12-3-4-19(26)24-13-7-18(8-14-24)20-22-11-15-25(20)16-17-5-9-21-10-6-17/h5-6,9-11,15,18H,3-4,7-8,12-14,16H2,1-2H3
• InChIKey: BOZCCRKCNVXTTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(dimethylamino)-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}butan-1-one
• 别名: N,N-dimethyl-4-oxo-4-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5038996
• LogD (pH = 7.4): -1.4219902
• Log P: 0.8390099
• 摩尔折射率: 103.6868 cm^3
• 极化性: 39.85851 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.53
• LOG S: -0.95
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7