({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 536033
• 分子式: C21H30N2OS
• 平均质量: 358.5407
• 单一同位素质量: 358.20788459
• SMILES: c1(cscc1)CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1cscc1)C
• InChI: InChI=1S/C21H30N2OS/c1-22(16-20-10-14-25-17-20)15-19-8-12-23(13-9-19)11-7-18-3-5-21(24-2)6-4-18/h3-6,10,14,17,19H,7-9,11-13,15-16H2,1-2H3
• InChIKey: YRBXXZLSOVDEOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)(thiophen-3-ylmethyl)amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methyl(3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4289684
• LogD (pH = 7.4): 0.46391365
• Log P: 4.0379543
• 摩尔折射率: 107.8064 cm^3
• 极化性: 41.763992 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: 4.32
• LOG S: -2.85
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7