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

• ChemBase编号: 498092
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCCN(C)C)CC1)c1c(C)cccc1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1ccccc1C)C
• InChI: InChI=1S/C21H30N4O/c1-17-7-4-5-8-19(17)21(26)25-14-9-18(10-15-25)20-22-11-16-24(20)13-6-12-23(2)3/h4-5,7-8,11,16,18H,6,9-10,12-15H2,1-3H3
• InChIKey: HEXWJMPBPWESRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(2-methylbenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(2-methylbenzoyl)piperidin-4-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-{2-[1-(2-methylbenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7357438
• LogD (pH = 7.4): 0.08964764
• Log P: 2.3612368
• 摩尔折射率: 106.9439 cm^3
• 极化性: 40.467995 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: 1.41
• LOG S: -2.99
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6