3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[1-(3-methylpyridin-2-yl)propan-2-yl]benzamide

• ChemBase编号: 479296
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: C(=O)(NC(Cc1ncccc1C)C)c1cc(OC2CCN(CC2)C2CCCC2)ccc1
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1cccc(c1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H35N3O2/c1-19-7-6-14-27-25(19)17-20(2)28-26(30)21-8-5-11-24(18-21)31-23-12-15-29(16-13-23)22-9-3-4-10-22/h5-8,11,14,18,20,22-23H,3-4,9-10,12-13,15-17H2,1-2H3,(H,28,30)
• InChIKey: UHHZPQVTIWMGEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[1-(3-methylpyridin-2-yl)propan-2-yl]benzamide
• IUPAC传统名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[1-(3-methylpyridin-2-yl)propan-2-yl]benzamide
• 别名: 3-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.694678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.514602
• LogD (pH = 7.4): 1.9341453
• Log P: 4.0266805
• 摩尔折射率: 124.4535 cm^3
• 极化性: 48.311386 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: 3.69
• LOG S: -5.82
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7