N-methyl-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-(oxolan-3-yl)piperidine-4-carboxamide

• ChemBase编号: 677768
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: C(=O)(N(C1CCOC1)C)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=C(N(C1COCC1)C)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H37N3O2/c1-19-5-3-4-6-21(19)17-26-12-9-22(10-13-26)27-14-7-20(8-15-27)24(28)25(2)23-11-16-29-18-23/h3-6,20,22-23H,7-18H2,1-2H3
• InChIKey: RDWZIEQZTIOTSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-(oxolan-3-yl)piperidine-4-carboxamide
• IUPAC传统名: N-methyl-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-(oxolan-3-yl)piperidine-4-carboxamide
• 别名: N-methyl-1'-(2-methylbenzyl)-N-(tetrahydro-3-furanyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2286937
• LogD (pH = 7.4): -0.69683814
• Log P: 2.0696166
• 摩尔折射率: 118.7006 cm^3
• 极化性: 46.170853 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 1.63
• LOG S: -1.18
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5