3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 576348
• 分子式: C24H35N5OS
• 平均质量: 441.6326
• 单一同位素质量: 441.25623177
• SMILES: c1(ncc(s1)CN1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1)N(C)C
• Canonical SMILES: CN(c1ncc(s1)CN1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C24H35N5OS/c1-26(2)24-25-18-22(31-24)19-27-12-10-20(11-13-27)8-9-23(30)29-16-14-28(15-17-29)21-6-4-3-5-7-21/h3-7,18,20H,8-17,19H2,1-2H3
• InChIKey: GHMVMOIXBAVHEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: N,N-dimethyl-5-({4-[3-oxo-3-(4-phenyl-1-piperazinyl)propyl]-1-piperidinyl}methyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7172971
• LogD (pH = 7.4): 2.474774
• Log P: 3.5830986
• 摩尔折射率: 129.2173 cm^3
• 极化性: 48.86912 Å^3
• 极化表面积: 42.92 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: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.37
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 6