N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 531112
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: c1(C(=O)NCCC2=CCCCC2)c(OC2CCN(Cc3ncccc3)CC2)cccc1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1ccccn1)NCCC1=CCCCC1
• InChI: InChI=1S/C26H33N3O2/c30-26(28-17-13-21-8-2-1-3-9-21)24-11-4-5-12-25(24)31-23-14-18-29(19-15-23)20-22-10-6-7-16-27-22/h4-8,10-12,16,23H,1-3,9,13-15,17-20H2,(H,28,30)
• InChIKey: PHEXRGUEGHKRPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1338625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9711726
• LogD (pH = 7.4): 3.4024282
• Log P: 3.5802884
• 摩尔折射率: 125.1539 cm^3
• 极化性: 48.150944 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.99
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8