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

• ChemBase编号: 769095
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)CCc1scnc1C
• InChI: InChI=1S/C21H27N3OS/c1-16-20(26-15-22-16)8-9-21(25)24-12-10-23(11-13-24)19-7-6-17-4-2-3-5-18(17)14-19/h2-5,15,19H,6-14H2,1H3
• InChIKey: HARQQWSARBDCLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.73532844
• LogD (pH = 7.4): 2.4688687
• Log P: 3.0230527
• 摩尔折射率: 106.3187 cm^3
• 极化性: 40.83089 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.53
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4