1-(4-methoxyphenyl)-4-{1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}piperazine

• ChemBase编号: 647177
• 分子式: C22H31N3OS
• 平均质量: 385.56604
• 单一同位素质量: 385.21878363
• SMILES: N1(C2CN(Cc3sc(cc3)C)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1ccc(s1)C
• InChI: InChI=1S/C22H31N3OS/c1-18-5-10-22(27-18)17-23-11-3-4-20(16-23)25-14-12-24(13-15-25)19-6-8-21(26-2)9-7-19/h5-10,20H,3-4,11-17H2,1-2H3
• InChIKey: QCKRXYZFRYXNEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-{1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-4-{1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(4-methoxyphenyl)-4-{1-[(5-methyl-2-thienyl)methyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.093724
• LogD (pH = 7.4): 2.6015346
• Log P: 4.538162
• 摩尔折射率: 114.789 cm^3
• 极化性: 44.005596 Å^3
• 极化表面积: 18.95 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: 3.93
• LOG S: -3.24
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4