4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-(1-propylpiperidin-4-yl)benzamide

• ChemBase编号: 437877
• 分子式: C28H39N3O2
• 平均质量: 449.62816
• 单一同位素质量: 449.3042275
• SMILES: C(=O)(NC1CCN(CC1)CCC)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: CCCN1CCC(CC1)NC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C28H39N3O2/c1-2-17-30-19-13-25(14-20-30)29-28(32)24-8-10-26(11-9-24)33-27-15-21-31(22-16-27)18-12-23-6-4-3-5-7-23/h3-11,25,27H,2,12-22H2,1H3,(H,29,32)
• InChIKey: ODDJQRVXTORRIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-(1-propylpiperidin-4-yl)benzamide
• IUPAC传统名: 4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-(1-propylpiperidin-4-yl)benzamide
• 别名: 4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}-N-(1-propyl-4-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.155622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5403159
• LogD (pH = 7.4): 0.6458158
• Log P: 3.8359678
• 摩尔折射率: 136.0387 cm^3
• 极化性: 52.594353 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 4.16
• LOG S: -5.14
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7