1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(4-methoxyphenyl)piperazine

• ChemBase编号: 524641
• 分子式: C22H32N4O4S
• 平均质量: 448.57888
• 单一同位素质量: 448.21442652
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCN(c2ccc(cc2)OC)CC1)CCOC
• Canonical SMILES: COCCn1c(CN2CCN(CC2)c2ccc(cc2)OC)cnc1S(=O)(=O)CC1CC1
• InChI: InChI=1S/C22H32N4O4S/c1-29-14-13-26-20(15-23-22(26)31(27,28)17-18-3-4-18)16-24-9-11-25(12-10-24)19-5-7-21(30-2)8-6-19/h5-8,15,18H,3-4,9-14,16-17H2,1-2H3
• InChIKey: AOMHYXLTFYGMTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(4-methoxyphenyl)piperazine
• IUPAC传统名: 1-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-4-(4-methoxyphenyl)piperazine
• 别名: 1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-(4-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8585992
• LogD (pH = 7.4): 1.9297805
• Log P: 1.9307678
• 摩尔折射率: 121.7209 cm^3
• 极化性: 47.3508 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.7
• LOG S: -1.73
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8