1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 645214
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(CC(C(=O)NCc2occc2)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)NCc1ccco1
• InChI: InChI=1S/C25H33N3O2/c29-25(26-17-24-8-4-14-30-24)21-7-3-11-28(18-21)22-9-12-27(13-10-22)23-15-19-5-1-2-6-20(19)16-23/h1-2,4-6,8,14,21-23H,3,7,9-13,15-18H2,(H,26,29)
• InChIKey: YRHDHHNMVDMXQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(2,3-dihydro-1H-inden-2-yl)-N-(2-furylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.760882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8275552
• LogD (pH = 7.4): -0.3555298
• Log P: 2.7602367
• 摩尔折射率: 119.7369 cm^3
• 极化性: 46.32999 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: 2.77
• LOG S: -3.67
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5