3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 384655
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C22H30N4OS/c1-18-21(28-17-23-18)9-10-22(27)26-11-5-8-20(16-26)25-14-12-24(13-15-25)19-6-3-2-4-7-19/h2-4,6-7,17,20H,5,8-16H2,1H3
• InChIKey: CKYRFMXCKPEPMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• 别名: 1-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6015261
• LogD (pH = 7.4): 2.3232763
• Log P: 2.8410234
• 摩尔折射率: 115.0991 cm^3
• 极化性: 43.969517 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.51
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5