{[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine

• ChemBase编号: 722056
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(CCC(CN(CC2Cc3c(OCC2)cccc3)C)CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C21H34N2O2/c1-22(16-18-7-10-23(11-8-18)12-14-24-2)17-19-9-13-25-21-6-4-3-5-20(21)15-19/h3-6,18-19H,7-17H2,1-2H3
• InChIKey: JPOADCUGMNVMTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl)(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)piperidin-4-yl]-N-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9061983
• LogD (pH = 7.4): -1.9053173
• Log P: 2.8220725
• 摩尔折射率: 104.4725 cm^3
• 极化性: 40.85403 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.66
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7