N-(1-phenylethyl)-3-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propanamide

• ChemBase编号: 681103
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(ncccn1)OC1CCN(CCC(=O)NC(c2ccccc2)C)CC1
• Canonical SMILES: O=C(NC(c1ccccc1)C)CCN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C20H26N4O2/c1-16(17-6-3-2-4-7-17)23-19(25)10-15-24-13-8-18(9-14-24)26-20-21-11-5-12-22-20/h2-7,11-12,16,18H,8-10,13-15H2,1H3,(H,23,25)
• InChIKey: QVEANFIUHMFKTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-phenylethyl)-3-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propanamide
• IUPAC传统名: N-(1-phenylethyl)-3-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propanamide
• 别名: N-(1-phenylethyl)-3-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.73

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.276834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96672356
• LogD (pH = 7.4): 0.79168767
• Log P: 1.8704339
• 摩尔折射率: 101.1169 cm^3
• 极化性: 39.236515 Å^3
• 极化表面积: 67.35 Å^2