(3-{2-[1-(4-chloro-2-methylbenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 474994
• 分子式: C21H29ClN4O
• 平均质量: 388.93416
• 单一同位素质量: 388.20298925
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCCN(C)C)CC1)c1c(cc(cc1)Cl)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1ccc(cc1C)Cl)C
• InChI: InChI=1S/C21H29ClN4O/c1-16-15-18(22)5-6-19(16)21(27)26-12-7-17(8-13-26)20-23-9-14-25(20)11-4-10-24(2)3/h5-6,9,14-15,17H,4,7-8,10-13H2,1-3H3
• InChIKey: YKAJIJXKOOFSTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(4-chloro-2-methylbenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(4-chloro-2-methylbenzoyl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(4-chloro-2-methylbenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1316991
• LogD (pH = 7.4): 0.6936923
• Log P: 2.9652815
• 摩尔折射率: 111.7487 cm^3
• 极化性: 42.333153 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: 2.17
• LOG S: -3.89
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6