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

• ChemBase编号: 498240
• 分子式: C25H40N2O2
• 平均质量: 400.5973
• 单一同位素质量: 400.30897853
• SMILES: N1(CCC(CN(Cc2c(OCC)cccc2)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: CCOc1ccccc1CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H40N2O2/c1-2-28-25-12-6-3-8-22(25)19-26(20-24-11-7-17-29-24)18-21-13-15-27(16-14-21)23-9-4-5-10-23/h3,6,8,12,21,23-24H,2,4-5,7,9-11,13-20H2,1H3
• InChIKey: DVWVPFFIWTZPIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9661672
• LogD (pH = 7.4): 0.5213622
• Log P: 4.374477
• 摩尔折射率: 120.7495 cm^3
• 极化性: 47.573154 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.99
• LOG S: -3.62
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7