2-[3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)piperidin-1-yl]acetamide

• ChemBase编号: 526824
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C19H27N3O3/c20-17(23)14-21-10-4-5-15(13-21)18(24)22-11-8-19(25,9-12-22)16-6-2-1-3-7-16/h1-3,6-7,15,25H,4-5,8-14H2,(H2,20,23)
• InChIKey: JWCLRDDWKWTVHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)piperidin-1-yl]acetamide
• IUPAC传统名: 2-[3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)piperidin-1-yl]acetamide
• 别名: 2-{3-[(4-hydroxy-4-phenyl-1-piperidinyl)carbonyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.994582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3093388
• LogD (pH = 7.4): -0.66582537
• Log P: -0.3030608
• 摩尔折射率: 95.9649 cm^3
• 极化性: 37.375416 Å^3
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.14
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 4