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

• ChemBase编号: 661352
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: C(=O)(N(C(C1CCN(C(=O)C2=CCCC2)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1ccccn1)C(C1CCN(CC1)C(=O)C1=CCCC1)Cc1ccccc1
• InChI: InChI=1S/C26H31N3O2/c1-28(26(31)23-13-7-8-16-27-23)24(19-20-9-3-2-4-10-20)21-14-17-29(18-15-21)25(30)22-11-5-6-12-22/h2-4,7-11,13,16,21,24H,5-6,12,14-15,17-19H2,1H3
• InChIKey: OJNKXZFIABPCRX-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-methylpyridine-2-carboxamide
• IUPAC传统名: N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide
• 别名: N-{1-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7459228
• LogD (pH = 7.4): 3.7459397
• Log P: 3.74594
• 摩尔折射率: 123.4561 cm^3
• 极化性: 47.15699 Å^3
• 极化表面积: 53.51 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: 2.94
• LOG S: -5.13
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6