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

• ChemBase编号: 369450
• 分子式: C22H36N2O2
• 平均质量: 360.53344
• 单一同位素质量: 360.2776784
• SMILES: N1(CCC(CN(CC2OCCC2)CCc2ccccc2)CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCO1)CCc1ccccc1
• InChI: InChI=1S/C22H36N2O2/c1-25-17-15-23-12-10-21(11-13-23)18-24(19-22-8-5-16-26-22)14-9-20-6-3-2-4-7-20/h2-4,6-7,21-22H,5,8-19H2,1H3
• InChIKey: AFIUEVIEYSOOFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6157558
• LogD (pH = 7.4): -1.0207301
• Log P: 3.0623243
• 摩尔折射率: 108.923 cm^3
• 极化性: 42.714767 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -2.06
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9