3-(2-ethyl-1H-imidazol-1-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 674947
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H35N5O/c1-3-23-25-11-14-28(23)13-10-24(30)29-12-6-8-21(19-29)26-15-17-27(18-16-26)22-9-5-4-7-20(22)2/h4-5,7,9,11,14,21H,3,6,8,10,12-13,15-19H2,1-2H3
• InChIKey: UIIBOQCGONNDKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19719431
• LogD (pH = 7.4): 2.309596
• Log P: 2.9933283
• 摩尔折射率: 122.1968 cm^3
• 极化性: 46.62565 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.06
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5