1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one

• ChemBase编号: 703345
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C22H28N4O/c1-3-24-14-11-23-22(24)19-8-6-12-25(16-19)21(27)10-13-26-17(2)15-18-7-4-5-9-20(18)26/h4-5,7,9,11,14-15,19H,3,6,8,10,12-13,16H2,1-2H3
• InChIKey: QSQNOEWULLDMOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-(2-methylindol-1-yl)propan-1-one
• 别名: 1-{3-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-2-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1925182
• LogD (pH = 7.4): 2.8322875
• Log P: 2.861339
• 摩尔折射率: 108.2735 cm^3
• 极化性: 42.53523 Å^3
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.75
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5