2-(dimethylamino)-1-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-(3-methylphenyl)ethan-1-one

• ChemBase编号: 541787
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: C(=O)(N1CCC(CCn2c(ncc2)C)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)N1CCC(CC1)CCn1ccnc1C)N(C)C
• InChI: InChI=1S/C22H32N4O/c1-17-6-5-7-20(16-17)21(24(3)4)22(27)26-13-9-19(10-14-26)8-12-25-15-11-23-18(25)2/h5-7,11,15-16,19,21H,8-10,12-14H2,1-4H3
• InChIKey: OXABPSPEKXWYEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}-2-(3-methylphenyl)ethanone
• 别名: N,N-dimethyl-2-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}-1-(3-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2815774
• LogD (pH = 7.4): 2.078976
• Log P: 2.623782
• 摩尔折射率: 110.3966 cm^3
• 极化性: 42.45041 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: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.31
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6