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

• ChemBase编号: 543534
• 分子式: C24H35N3O
• 平均质量: 381.5542
• 单一同位素质量: 381.27801276
• SMILES: N(CC(c1ccccc1)C)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC(c1ccccc1)C)Cc1ccncc1
• InChI: InChI=1S/C24H35N3O/c1-21(24-6-4-3-5-7-24)18-27(19-22-8-12-25-13-9-22)20-23-10-14-26(15-11-23)16-17-28-2/h3-9,12-13,21,23H,10-11,14-20H2,1-2H3
• InChIKey: VVEHAGQTXORIOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2003608
• LogD (pH = 7.4): -0.9121033
• Log P: 3.5155087
• 摩尔折射率: 117.5956 cm^3
• 极化性: 45.948025 Å^3
• 极化表面积: 28.6 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: 3.69
• LOG S: -2.03
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 9