1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-methyl-2-phenylpropan-1-one

• ChemBase编号: 503044
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCCN(C)C)CC1)C(c1ccccc1)(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)C(c1ccccc1)(C)C)C
• InChI: InChI=1S/C23H34N4O/c1-23(2,20-9-6-5-7-10-20)22(28)27-16-11-19(12-17-27)21-24-13-18-26(21)15-8-14-25(3)4/h5-7,9-10,13,18-19H,8,11-12,14-17H2,1-4H3
• InChIKey: WDJRSFFVIYGYAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-methyl-2-phenylpropan-1-one
• IUPAC传统名: 1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-methyl-2-phenylpropan-1-one
• 别名: N,N-dimethyl-3-{2-[1-(2-methyl-2-phenylpropanoyl)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): -1.1699991
• LogD (pH = 7.4): 0.6553922
• Log P: 2.9269814
• 摩尔折射率: 115.0296 cm^3
• 极化性: 44.451992 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.25
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7