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

• ChemBase编号: 599912
• 分子式: C28H34N2O2S
• 平均质量: 462.64676
• 单一同位素质量: 462.23409934
• SMILES: c1(C(=O)N2CC(COc3ccc(CN(CCc4ccccc4)C)cc3)CCC2)sc(cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc(s1)C)CCc1ccccc1
• InChI: InChI=1S/C28H34N2O2S/c1-22-10-15-27(33-22)28(31)30-17-6-9-25(20-30)21-32-26-13-11-24(12-14-26)19-29(2)18-16-23-7-4-3-5-8-23/h3-5,7-8,10-15,25H,6,9,16-21H2,1-2H3
• InChIKey: HGBFLLPSTRVPHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](2-phenylethyl)amine
• IUPAC传统名: methyl[(4-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](2-phenylethyl)amine
• 别名: N-methyl-N-[4-({1-[(5-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): 2.5921865
• LogD (pH = 7.4): 3.9769876
• Log P: 5.93888
• 摩尔折射率: 137.4897 cm^3
• 极化性: 52.594788 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: -5.95
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9