1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 451728
• 分子式: C24H33N3O2S
• 平均质量: 427.60272
• 单一同位素质量: 427.22934831
• SMILES: N1(C(=O)CSC)CCC(C(N(Cc2ncccc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)C(N(Cc1ccccn1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H33N3O2S/c1-26(17-21-8-4-5-12-25-21)23(16-19-7-6-9-22(15-19)29-2)20-10-13-27(14-11-20)24(28)18-30-3/h4-9,12,15,20,23H,10-11,13-14,16-18H2,1-3H3
• InChIKey: RQJYQPMQIIJFDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: (2-(3-methoxyphenyl)-1-{1-[(methylthio)acetyl]-4-piperidinyl}ethyl)methyl(2-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.044358116
• LogD (pH = 7.4): 1.7675222
• Log P: 3.021548
• 摩尔折射率: 124.4431 cm^3
• 极化性: 48.635445 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: 2.57
• LOG S: -1.88
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7