3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 327668
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CC2=CCCCC2)CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C22H31N3O2/c26-21(24-17-20-7-4-12-23-16-20)9-8-18-10-13-25(14-11-18)22(27)15-19-5-2-1-3-6-19/h4-5,7,12,16,18H,1-3,6,8-11,13-15,17H2,(H,24,26)
• InChIKey: GQVBPAIGHLSZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.386985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8708632
• LogD (pH = 7.4): 1.9423892
• Log P: 1.943403
• 摩尔折射率: 107.6192 cm^3
• 极化性: 41.44983 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -4.54
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7