4-[(1-cyclohexylpiperidin-4-yl)oxy]-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 409590
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(CCC(CC1)Oc1ccc(C(=O)NCc2ncccc2)cc1)C1CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C1CCCCC1)NCc1ccccn1
• InChI: InChI=1S/C24H31N3O2/c28-24(26-18-20-6-4-5-15-25-20)19-9-11-22(12-10-19)29-23-13-16-27(17-14-23)21-7-2-1-3-8-21/h4-6,9-12,15,21,23H,1-3,7-8,13-14,16-18H2,(H,26,28)
• InChIKey: JYOCYTGVLOVMKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclohexylpiperidin-4-yl)oxy]-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-[(1-cyclohexylpiperidin-4-yl)oxy]-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4-[(1-cyclohexyl-4-piperidinyl)oxy]-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.896725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14120124
• LogD (pH = 7.4): 0.997706
• Log P: 3.3042402
• 摩尔折射率: 114.8951 cm^3
• 极化性: 44.69953 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: 3.36
• LOG S: -5.42
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6