1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 336055
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N2O2S/c1-25-15-19-8-9-20(26-19)21(24)23-12-10-22(11-13-23)18-7-6-16-4-2-3-5-17(16)14-18/h2-5,8-9,18H,6-7,10-15H2,1H3
• InChIKey: NMMPDCVJXXSDID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-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): 1.9109008
• LogD (pH = 7.4): 3.3907402
• Log P: 3.596814
• 摩尔折射率: 106.1694 cm^3
• 极化性: 40.442333 Å^3
• 极化表面积: 32.78 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: 2.98
• LOG S: -4.45
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4