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

• ChemBase编号: 656529
• 分子式: C27H33N3O2S
• 平均质量: 463.63482
• 单一同位素质量: 463.22934831
• SMILES: c1(C(=O)N2CC(COc3ccc(CN(CCc4ncccc4)C)cc3)CCC2)sc(cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc(s1)C)CCc1ccccn1
• InChI: InChI=1S/C27H33N3O2S/c1-21-8-13-26(33-21)27(31)30-16-5-6-23(19-30)20-32-25-11-9-22(10-12-25)18-29(2)17-14-24-7-3-4-15-28-24/h3-4,7-13,15,23H,5-6,14,16-20H2,1-2H3
• InChIKey: XFGMOUCVJJRZOG-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-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: methyl[(4-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl][2-(pyridin-2-yl)ethyl]amine
• 别名: N-methyl-N-[4-({1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinyl}methoxy)benzyl]-2-(2-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5931
• LogD (pH = 7.4): 3.2346992
• Log P: 4.7510314
• 摩尔折射率: 134.755 cm^3
• 极化性: 51.68853 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.34
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9