{[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(5-methylthiophen-2-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 674716
• 分子式: C20H34N2O2S
• 平均质量: 366.56116
• 单一同位素质量: 366.23409934
• SMILES: s1c(ccc1C)CN(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(s1)C)CC1CCCO1
• InChI: InChI=1S/C20H34N2O2S/c1-17-5-6-20(25-17)16-22(15-19-4-3-12-24-19)14-18-7-9-21(10-8-18)11-13-23-2/h5-6,18-19H,3-4,7-16H2,1-2H3
• InChIKey: QNXUQAIJJRMJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(5-methylthiophen-2-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(5-methylthiophen-2-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-[(5-methyl-2-thienyl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3230639
• LogD (pH = 7.4): -0.6117666
• Log P: 3.332405
• 摩尔折射率: 106.1142 cm^3
• 极化性: 41.340508 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -1.33
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8