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

• ChemBase编号: 481733
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C24H35N5O2/c1-3-23-25-11-14-28(23)13-10-24(30)29-12-6-7-20(19-29)26-15-17-27(18-16-26)21-8-4-5-9-22(21)31-2/h4-5,8-9,11,14,20H,3,6-7,10,12-13,15-19H2,1-2H3
• InChIKey: DGWRUXIZIAMRQD-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-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-{3-[4-(2-methoxyphenyl)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-methoxyphenyl)piperazine

理论计算性质

Provided by Chembridge

• LOG S: -3.26
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.16

JChem

• 摩尔折射率: 123.6188 cm^3
• 极化性: 47.37676 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6038301
• LogD (pH = 7.4): 1.8045443
• Log P: 2.3222356