3-(4-methoxy-4-phenylpiperidine-1-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 500642
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCC(CC1)(c1ccccc1)OC
• Canonical SMILES: COC1(CCN(CC1)C(=O)C1CCCN(C1)C(=O)N)c1ccccc1
• InChI: InChI=1S/C19H27N3O3/c1-25-19(16-7-3-2-4-8-16)9-12-21(13-10-19)17(23)15-6-5-11-22(14-15)18(20)24/h2-4,7-8,15H,5-6,9-14H2,1H3,(H2,20,24)
• InChIKey: FGQISWVINSXDPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-4-phenylpiperidine-1-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(4-methoxy-4-phenylpiperidine-1-carbonyl)piperidine-1-carboxamide
• 别名: 3-[(4-methoxy-4-phenyl-1-piperidinyl)carbonyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.692004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56237316
• LogD (pH = 7.4): 0.5623738
• Log P: 0.5623738
• 摩尔折射率: 95.7572 cm^3
• 极化性: 37.062252 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.17
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 3