({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[5-(oxan-2-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 790261
• 分子式: C26H38N2O2S
• 平均质量: 442.65712
• 单一同位素质量: 442.26539947
• SMILES: s1c(ccc1CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C)C1OCCCC1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1ccc(s1)C1CCCCO1)C
• InChI: InChI=1S/C26H38N2O2S/c1-27(20-24-10-11-26(31-24)25-5-3-4-18-30-25)19-22-13-16-28(17-14-22)15-12-21-6-8-23(29-2)9-7-21/h6-11,22,25H,3-5,12-20H2,1-2H3
• InChIKey: SUOBSGVLCVKZDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[5-(oxan-2-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl){[5-(oxan-2-yl)thiophen-2-yl]methyl}amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methyl{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.37986
• LogD (pH = 7.4): 1.5106101
• Log P: 5.088743
• 摩尔折射率: 130.7539 cm^3
• 极化性: 50.929234 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 4.69
• LOG S: -4.3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8