N-[2-(cyclohex-1-en-1-yl)ethyl]-3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 580133
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: C(=O)(c1cc(OC2CCN(Cc3ccncc3)CC2)ccc1)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1ccncc1)NCCC1=CCCCC1
• InChI: InChI=1S/C26H33N3O2/c30-26(28-16-11-21-5-2-1-3-6-21)23-7-4-8-25(19-23)31-24-12-17-29(18-13-24)20-22-9-14-27-15-10-22/h4-5,7-10,14-15,19,24H,1-3,6,11-13,16-18,20H2,(H,28,30)
• InChIKey: CDESQCHUYQDFLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.597404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0416086
• LogD (pH = 7.4): 2.8059223
• Log P: 3.4988165
• 摩尔折射率: 125.6761 cm^3
• 极化性: 48.147694 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: 4.11
• LOG S: -5.66
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8