[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl][(5-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 730062
• 分子式: C22H32N2OS
• 平均质量: 372.56728
• 单一同位素质量: 372.22353465
• SMILES: s1c(ccc1C)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1ccc(s1)C)CC1CCN(CC1)C
• InChI: InChI=1S/C22H32N2OS/c1-18-4-9-22(26-18)17-24(16-20-10-13-23(2)14-11-20)15-12-19-5-7-21(25-3)8-6-19/h4-9,20H,10-17H2,1-3H3
• InChIKey: SSRDWOUKWLQYEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl][(5-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: [2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl][(5-methylthiophen-2-yl)methyl]amine
• 别名: 2-(4-methoxyphenyl)-N-[(1-methyl-4-piperidinyl)methyl]-N-[(5-methyl-2-thienyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9591252
• LogD (pH = 7.4): 0.0943113
• Log P: 4.8162546
• 摩尔折射率: 112.6468 cm^3
• 极化性: 43.52945 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.64
• LOG S: -2.55
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7