2-[4-(dimethylamino)phenyl]-1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 343482
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)Cc1ccc(N(C)C)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H30N4O/c1-17-22-12-15-24(17)14-11-20-6-4-5-13-25(20)21(26)16-18-7-9-19(10-8-18)23(2)3/h7-10,12,15,20H,4-6,11,13-14,16H2,1-3H3
• InChIKey: SRVIEVUAUGYHKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)phenyl]-1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[4-(dimethylamino)phenyl]-1-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: N,N-dimethyl-4-(2-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}-2-oxoethyl)aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.252352
• LogD (pH = 7.4): 2.1132634
• Log P: 2.359532
• 摩尔折射率: 106.4686 cm^3
• 极化性: 40.376335 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.89
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6