3-butanamido-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide

• ChemBase编号: 333833
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(CO)CCCC1)CCNC(=O)c1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NCCN1CCCCC1CO
• InChI: InChI=1S/C19H29N3O3/c1-2-6-18(24)21-16-8-5-7-15(13-16)19(25)20-10-12-22-11-4-3-9-17(22)14-23/h5,7-8,13,17,23H,2-4,6,9-12,14H2,1H3,(H,20,25)(H,21,24)
• InChIKey: WYZIGWDGXOGMKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butanamido-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide
• IUPAC传统名: 3-butanamido-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide
• 别名: 3-(butyrylamino)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.751836
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8372897
• LogD (pH = 7.4): 0.9308686
• Log P: 1.6690527
• 摩尔折射率: 100.2476 cm^3
• 极化性: 37.876575 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.26
• LOG S: -3.66
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8