3-{1-[2-(3-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

• ChemBase编号: 414891
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CN2CC(O)CCC2)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C22H33N3O3/c1-17-4-2-5-19(14-17)23-21(27)8-7-18-9-12-25(13-10-18)22(28)16-24-11-3-6-20(26)15-24/h2,4-5,14,18,20,26H,3,6-13,15-16H2,1H3,(H,23,27)
• InChIKey: VVENBUXVNULUAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(3-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[2-(3-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• 别名: 3-{1-[(3-hydroxypiperidin-1-yl)acetyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.134047
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26886502
• LogD (pH = 7.4): 1.3749001
• Log P: 1.7380289
• 摩尔折射率: 112.0683 cm^3
• 极化性: 42.811604 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 1.98
• LOG S: -3.72
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6