1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-(oxan-4-yl)piperidine-4-carboxamide

• ChemBase编号: 494696
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: C(=O)(NC1CCOCC1)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)NC1CCOCC1
• InChI: InChI=1S/C24H37N3O2/c1-19-4-2-3-5-21(19)18-26-12-8-23(9-13-26)27-14-6-20(7-15-27)24(28)25-22-10-16-29-17-11-22/h2-5,20,22-23H,6-18H2,1H3,(H,25,28)
• InChIKey: NSVWWEBRLWWCNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-(oxan-4-yl)piperidine-4-carboxamide
• 别名: 1'-(2-methylbenzyl)-N-(tetrahydro-2H-pyran-4-yl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.785418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.407879
• LogD (pH = 7.4): -0.92276245
• Log P: 1.9059002
• 摩尔折射率: 118.6693 cm^3
• 极化性: 46.170853 Å^3
• 极化表面积: 44.81 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: 0.82
• LOG S: -2.52
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5