1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 853228
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc2c(c1)OCO2)CCc1scnc1C
• InChI: InChI=1S/C19H23N3O3S/c1-14-18(26-12-20-14)4-5-19(23)22-8-6-21(7-9-22)11-15-2-3-16-17(10-15)25-13-24-16/h2-3,10,12H,4-9,11,13H2,1H3
• InChIKey: VVDOPOFNWBDURJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.968618
• LogD (pH = 7.4): 1.7817681
• Log P: 1.8134009
• 摩尔折射率: 99.7498 cm^3
• 极化性: 38.681606 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.56
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5