methyl[(4-{[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](2-phenylethyl)amine

• ChemBase编号: 522288
• 分子式: C28H34N2O2S
• 平均质量: 462.64676
• 单一同位素质量: 462.23409934
• SMILES: C(=O)(c1c(ccs1)C)N1CC(COc2ccc(CN(CCc3ccccc3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1sccc1C)CCc1ccccc1
• InChI: InChI=1S/C28H34N2O2S/c1-22-15-18-33-27(22)28(31)30-16-6-9-25(20-30)21-32-26-12-10-24(11-13-26)19-29(2)17-14-23-7-4-3-5-8-23/h3-5,7-8,10-13,15,18,25H,6,9,14,16-17,19-21H2,1-2H3
• InChIKey: CWHZZLFQAFVNPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.459747
• LogD (pH = 7.4): 3.8445482
• Log P: 5.806441
• 摩尔折射率: 137.4746 cm^3
• 极化性: 52.590992 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.36
• LOG S: -6.05
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9