[(1-cyclopentylpiperidin-4-yl)methyl][(2-methylphenyl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 470861
• 分子式: C24H38N2O
• 平均质量: 370.57132
• 单一同位素质量: 370.29841385
• SMILES: N1(CCC(CN(Cc2c(C)cccc2)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: Cc1ccccc1CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H38N2O/c1-20-7-2-3-8-22(20)18-25(19-24-11-6-16-27-24)17-21-12-14-26(15-13-21)23-9-4-5-10-23/h2-3,7-8,21,23-24H,4-6,9-19H2,1H3
• InChIKey: PBWRWHBGAONDMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(2-methylphenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(2-methylphenyl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(2-methylbenzyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0802467
• LogD (pH = 7.4): 0.08585313
• Log P: 4.6887617
• 摩尔折射率: 114.5789 cm^3
• 极化性: 45.0013 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.99
• LOG S: -3.29
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7