1-(furan-2-ylmethyl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 817321
• 分子式: C27H39N3O2
• 平均质量: 437.61746
• 单一同位素质量: 437.3042275
• SMILES: C(=O)(NC1CN(Cc2ccc(CC(C)C)cc2)CCC1)C1CCN(Cc2occc2)CC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)C1CCN(CC1)Cc1ccco1)C
• InChI: InChI=1S/C27H39N3O2/c1-21(2)17-22-7-9-23(10-8-22)18-30-13-3-5-25(19-30)28-27(31)24-11-14-29(15-12-24)20-26-6-4-16-32-26/h4,6-10,16,21,24-25H,3,5,11-15,17-20H2,1-2H3,(H,28,31)
• InChIKey: OASDVEJSQHPPBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-[1-(4-isobutylbenzyl)-3-piperidinyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.430161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89083916
• LogD (pH = 7.4): 2.6495328
• Log P: 4.3629932
• 摩尔折射率: 130.7271 cm^3
• 极化性: 50.826786 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.83
• LOG S: -3.96
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7