1-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 758135
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: N1(C2CCN(Cc3c4OCOc4ccc3)CC2)CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc2c1OCO2)NCc1ccccn1
• InChI: InChI=1S/C25H32N4O3/c30-25(27-16-21-5-1-2-11-26-21)19-7-14-29(15-8-19)22-9-12-28(13-10-22)17-20-4-3-6-23-24(20)32-18-31-23/h1-6,11,19,22H,7-10,12-18H2,(H,27,30)
• InChIKey: RVULNNMSWUSGIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(1,3-benzodioxol-4-ylmethyl)-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.78
• 极化表面积: 66.93 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.400446
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7029705
• LogD (pH = 7.4): -0.7986933
• Log P: 1.6427989
• 摩尔折射率: 122.853 cm^3
• 极化性: 48.225887 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6