2-{3-[4-(2-phenylethyl)piperidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 672762
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c22-20(25)16-23-12-4-7-19(15-23)21(26)24-13-10-18(11-14-24)9-8-17-5-2-1-3-6-17/h1-3,5-6,18-19H,4,7-16H2,(H2,22,25)
• InChIKey: KIWCFNJEHPBKER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.174011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1153136
• LogD (pH = 7.4): 1.5281998
• Log P: 1.8909643
• 摩尔折射率: 103.726 cm^3
• 极化性: 40.3612 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.07
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6