3-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 592377
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C18H25N3O3/c19-18(24)21-8-2-4-15(12-21)17(23)20-9-6-13(7-10-20)14-3-1-5-16(22)11-14/h1,3,5,11,13,15,22H,2,4,6-10,12H2,(H2,19,24)
• InChIKey: FROATAQCDAQVHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]piperidine-1-carboxamide
• 别名: 3-{[4-(3-hydroxyphenyl)-1-piperidinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.454668
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9205212
• LogD (pH = 7.4): 0.91677964
• Log P: 0.9205698
• 摩尔折射率: 91.546 cm^3
• 极化性: 35.142334 Å^3
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.34
• LOG S: -2.64
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 2