3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide

• ChemBase编号: 554543
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1oc(cc1C)CNC(=O)c1cc(OC2CCN(CC2)C2CCCC2)ccc1
• Canonical SMILES: Cc1noc(c1)CNC(=O)c1cccc(c1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H29N3O3/c1-16-13-21(28-24-16)15-23-22(26)17-5-4-8-20(14-17)27-19-9-11-25(12-10-19)18-6-2-3-7-18/h4-5,8,13-14,18-19H,2-3,6-7,9-12,15H2,1H3,(H,23,26)
• InChIKey: MGHLDRHRZKOANS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
• IUPAC传统名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
• 别名: 3-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[(3-methyl-5-isoxazolyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.25429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97097987
• LogD (pH = 7.4): 0.32130277
• Log P: 2.4117887
• 摩尔折射率: 108.8842 cm^3
• 极化性: 41.502926 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.08
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6