2-{3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]phenoxy}acetamide

• ChemBase编号: 794625
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc(c1)OCC(=O)N)CC1CC1
• InChI: InChI=1S/C19H26N2O4/c20-17(23)11-25-16-4-1-3-15(9-16)18(24)21-8-2-7-19(12-21,13-22)10-14-5-6-14/h1,3-4,9,14,22H,2,5-8,10-13H2,(H2,20,23)
• InChIKey: HPAVNZFIKVYDCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]phenoxy}acetamide
• 别名: 2-(3-{[3-(cyclopropylmethyl)-3-(hydroxymethyl)-1-piperidinyl]carbonyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.789479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8096067
• LogD (pH = 7.4): 0.80960685
• Log P: 0.80960685
• 摩尔折射率: 94.0346 cm^3
• 极化性: 36.332653 Å^3
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.45
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 7