4-[(1-cycloheptylpiperidin-4-yl)oxy]-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 427879
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(CCC(CC1)Oc1ccc(C(=O)NCc2ccncc2)cc1)C1CCCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C1CCCCCC1)NCc1ccncc1
• InChI: InChI=1S/C25H33N3O2/c29-25(27-19-20-11-15-26-16-12-20)21-7-9-23(10-8-21)30-24-13-17-28(18-14-24)22-5-3-1-2-4-6-22/h7-12,15-16,22,24H,1-6,13-14,17-19H2,(H,27,29)
• InChIKey: QOJVIXCXWUXXQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cycloheptylpiperidin-4-yl)oxy]-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 4-[(1-cycloheptylpiperidin-4-yl)oxy]-N-(pyridin-4-ylmethyl)benzamide
• 别名: 4-[(1-cycloheptyl-4-piperidinyl)oxy]-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.996099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.103384994
• LogD (pH = 7.4): 1.1677235
• Log P: 3.667337
• 摩尔折射率: 120.0183 cm^3
• 极化性: 46.541965 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.46
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6