1-(4-methoxyphenyl)-4-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 551410
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: C(=O)(c1c(ccs1)C)N1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C22H29N3O2S/c1-17-9-15-28-21(17)22(26)25-10-3-4-19(16-25)24-13-11-23(12-14-24)18-5-7-20(27-2)8-6-18/h5-9,15,19H,3-4,10-14,16H2,1-2H3
• InChIKey: AQLFMLWJEJQMDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.018582
• LogD (pH = 7.4): 3.5326262
• Log P: 3.7623186
• 摩尔折射率: 115.103 cm^3
• 极化性: 43.48155 Å^3
• 极化表面积: 36.02 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: 2.82
• LOG S: -3.89
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3