4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-[2-(pyridin-3-yloxy)ethyl]benzamide

• ChemBase编号: 643033
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: C(=O)(c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1)NCCOc1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)NCCOc1cccnc1
• InChI: InChI=1S/C27H31N3O3/c31-27(29-16-20-32-26-7-4-15-28-21-26)23-8-10-24(11-9-23)33-25-13-18-30(19-14-25)17-12-22-5-2-1-3-6-22/h1-11,15,21,25H,12-14,16-20H2,(H,29,31)
• InChIKey: FHNJUILSNBOUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-[2-(pyridin-3-yloxy)ethyl]benzamide
• IUPAC传统名: 4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-[2-(pyridin-3-yloxy)ethyl]benzamide
• 别名: 4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}-N-[2-(3-pyridinyloxy)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.032246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17287166
• LogD (pH = 7.4): 1.9008487
• Log P: 3.3562086
• 摩尔折射率: 129.7103 cm^3
• 极化性: 50.10209 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.55
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 10