N-cyclopropyl-1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 864517
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(C1CN(C2CCN(Cc3oc(cc3)C)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccc(o1)C)NC1CC1
• InChI: InChI=1S/C20H31N3O2/c1-15-4-7-19(25-15)14-22-11-8-18(9-12-22)23-10-2-3-16(13-23)20(24)21-17-5-6-17/h4,7,16-18H,2-3,5-6,8-14H2,1H3,(H,21,24)
• InChIKey: LCDUZLGFSALBIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(5-methyl-2-furyl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.79155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3997092
• LogD (pH = 7.4): -1.3208303
• Log P: 1.3125727
• 摩尔折射率: 99.7504 cm^3
• 极化性: 38.653152 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.09
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5