1-(2-chlorophenyl)-4-[(4-methoxy-3-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine

• ChemBase编号: 558167
• 分子式: C30H36ClN3O3S
• 平均质量: 554.14314
• 单一同位素质量: 553.21659071
• SMILES: c1(C(=O)N2CC(COc3c(ccc(c3)CN3CCN(c4c(Cl)cccc4)CC3)OC)CCC2)sc(cc1)C
• Canonical SMILES: COc1ccc(cc1OCC1CCCN(C1)C(=O)c1ccc(s1)C)CN1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C30H36ClN3O3S/c1-22-9-12-29(38-22)30(35)34-13-5-6-24(20-34)21-37-28-18-23(10-11-27(28)36-2)19-32-14-16-33(17-15-32)26-8-4-3-7-25(26)31/h3-4,7-12,18,24H,5-6,13-17,19-21H2,1-2H3
• InChIKey: INJITBKCKBHUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-[(4-methoxy-3-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
• IUPAC传统名: 1-(2-chlorophenyl)-4-[(4-methoxy-3-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
• 别名: 1-(2-chlorophenyl)-4-[4-methoxy-3-({1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinyl}methoxy)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.871204
• LogD (pH = 7.4): 6.0287185
• Log P: 6.110359
• 摩尔折射率: 155.9387 cm^3
• 极化性: 59.310196 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.96
• LOG S: -6.51
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7