N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methyloxane-4-carboxamide

• ChemBase编号: 515103
• 分子式: C26H36N2O3
• 平均质量: 424.57564
• 单一同位素质量: 424.27259302
• SMILES: N(C(=O)C1CCOCC1)(C(C1CCN(C(=O)C2=CCCC2)CC1)Cc1ccccc1)C
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)C1=CCCC1)Cc1ccccc1)C)C1CCOCC1
• InChI: InChI=1S/C26H36N2O3/c1-27(25(29)23-13-17-31-18-14-23)24(19-20-7-3-2-4-8-20)21-11-15-28(16-12-21)26(30)22-9-5-6-10-22/h2-4,7-9,21,23-24H,5-6,10-19H2,1H3
• InChIKey: WIQCWBVDOQEJKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methyloxane-4-carboxamide
• IUPAC传统名: N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methyloxane-4-carboxamide
• 别名: N-{1-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N-methyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1445906
• LogD (pH = 7.4): 3.1445935
• Log P: 3.1445935
• 摩尔折射率: 124.0652 cm^3
• 极化性: 47.84054 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.93
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6