1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-4-(3-methylpiperidine-1-carbonyl)piperidine

• ChemBase编号: 489798
• 分子式: C25H39N3O
• 平均质量: 397.59666
• 单一同位素质量: 397.30931288
• SMILES: N1(C(=O)C2CCN(C3CCN(Cc4c(C)cccc4)CC3)CC2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H39N3O/c1-20-6-5-13-28(18-20)25(29)22-9-16-27(17-10-22)24-11-14-26(15-12-24)19-23-8-4-3-7-21(23)2/h3-4,7-8,20,22,24H,5-6,9-19H2,1-2H3
• InChIKey: CHFPQOJYMMPMRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-4-(3-methylpiperidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-4-(3-methylpiperidine-1-carbonyl)piperidine
• 别名: 1'-(2-methylbenzyl)-4-[(3-methyl-1-piperidinyl)carbonyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9145818
• LogD (pH = 7.4): 0.6172744
• Log P: 3.3837292
• 摩尔折射率: 121.7041 cm^3
• 极化性: 47.341595 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: 2.59
• LOG S: -2.8
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4