1-{1-[(2,6-dimethylphenyl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 587023
• 分子式: C24H37N3O
• 平均质量: 383.57008
• 单一同位素质量: 383.29366282
• SMILES: C(=O)(C1CN(C2CCN(Cc3c(cccc3C)C)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1c(C)cccc1C
• InChI: InChI=1S/C24H37N3O/c1-19-7-5-8-20(2)23(19)18-25-15-10-22(11-16-25)27-14-6-9-21(17-27)24(28)26-12-3-4-13-26/h5,7-8,21-22H,3-4,6,9-18H2,1-2H3
• InChIKey: LRPOEKPVESNYOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,6-dimethylphenyl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(2,6-dimethylphenyl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-(2,6-dimethylbenzyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3348424
• LogD (pH = 7.4): 0.078957535
• Log P: 3.2435167
• 摩尔折射率: 117.5187 cm^3
• 极化性: 45.417313 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -5.2
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4