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

• ChemBase编号: 708577
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: C(=O)(NCc1ncccc1)c1cc(OC2CCN(CC3CC=CCC3)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)CC1CCC=CC1)NCc1ccccn1
• InChI: InChI=1S/C25H31N3O2/c29-25(27-18-22-10-4-5-14-26-22)21-9-6-11-24(17-21)30-23-12-15-28(16-13-23)19-20-7-2-1-3-8-20/h1-2,4-6,9-11,14,17,20,23H,3,7-8,12-13,15-16,18-19H2,(H,27,29)
• InChIKey: VIPONOTUOOWPIM-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-2-ylmethyl)benzamide
• IUPAC传统名: 3-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• 别名: 3-{[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]oxy}-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.435033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18651453
• LogD (pH = 7.4): 0.96020335
• Log P: 3.2573311
• 摩尔折射率: 120.7425 cm^3
• 极化性: 46.304657 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: -5.5
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7