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

• ChemBase编号: 519805
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)NCC1CCCO1
• InChI: InChI=1S/C24H37N3O2/c1-19-5-2-3-6-21(19)18-26-12-10-22(11-13-26)27-14-8-20(9-15-27)24(28)25-17-23-7-4-16-29-23/h2-3,5-6,20,22-23H,4,7-18H2,1H3,(H,25,28)
• InChIKey: MPCXFRROFGMLFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8134985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.950476
• LogD (pH = 7.4): -0.4653596
• Log P: 2.3633032
• 摩尔折射率: 118.4485 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.85
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6