1-(4-methylpiperazin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 368941
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: C(=O)(c1c(ccs1)C)N1CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C19H29N3O2S/c1-15-7-13-25-18(15)19(24)22-8-3-4-16(14-22)5-6-17(23)21-11-9-20(2)10-12-21/h7,13,16H,3-6,8-12,14H2,1-2H3
• InChIKey: ZOVUMFSKKYHUMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperazin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-methylpiperazin-1-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propan-1-one
• 别名: 1-methyl-4-(3-{1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4042991
• LogD (pH = 7.4): 1.8064842
• Log P: 1.9693047
• 摩尔折射率: 102.0076 cm^3
• 极化性: 38.819687 Å^3
• 极化表面积: 43.86 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: 1.65
• LOG S: -1.5
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4