2-{1-[(5-methylfuran-2-yl)methyl]-4-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 407353
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: n1c(csc1CN1CC(N(Cc2oc(cc2)C)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C19H29N3O2S/c1-14(2)18-13-25-19(20-18)12-21-7-8-22(16(10-21)6-9-23)11-17-5-4-15(3)24-17/h4-5,13-14,16,23H,6-12H2,1-3H3
• InChIKey: PWGVDUPSYRVSJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48340878
• LogD (pH = 7.4): 2.028377
• Log P: 2.2825196
• 摩尔折射率: 101.9602 cm^3
• 极化性: 39.44534 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -2.43
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6