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

• ChemBase编号: 383873
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: C(=O)(NCc1cnccc1)c1cc(OC2CCN(CC3CC=CCC3)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)CC1CCC=CC1)NCc1cccnc1
• InChI: InChI=1S/C25H31N3O2/c29-25(27-18-21-8-5-13-26-17-21)22-9-4-10-24(16-22)30-23-11-14-28(15-12-23)19-20-6-2-1-3-7-20/h1-2,4-5,8-10,13,16-17,20,23H,3,6-7,11-12,14-15,18-19H2,(H,27,29)
• InChIKey: LAAYOIOHAJQOOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32255983
• LogD (pH = 7.4): 0.87789506
• Log P: 3.1758595
• 摩尔折射率: 121.2647 cm^3
• 极化性: 46.30381 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.27
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7