{[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)(3-phenylpropyl)amine

• ChemBase编号: 715594
• 分子式: C23H38N2O2
• 平均质量: 374.56002
• 单一同位素质量: 374.29332847
• SMILES: N1(CCC(CN(CC2OCCC2)CCCc2ccccc2)CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCO1)CCCc1ccccc1
• InChI: InChI=1S/C23H38N2O2/c1-26-18-16-24-14-11-22(12-15-24)19-25(20-23-10-6-17-27-23)13-5-9-21-7-3-2-4-8-21/h2-4,7-8,22-23H,5-6,9-20H2,1H3
• InChIKey: VXESNJZHJIJPGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)(3-phenylpropyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)(3-phenylpropyl)amine
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-phenyl-N-(tetrahydro-2-furanylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.201821
• LogD (pH = 7.4): -0.8617668
• Log P: 3.506893
• 摩尔折射率: 113.524 cm^3
• 极化性: 44.56061 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -2.49
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 10