[(1-cyclopentylpiperidin-4-yl)methyl][(3-ethoxy-4-methoxyphenyl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 425040
• 分子式: C26H42N2O3
• 平均质量: 430.62328
• 单一同位素质量: 430.31954321
• SMILES: N1(CCC(CN(Cc2cc(c(cc2)OC)OCC)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H42N2O3/c1-3-30-26-17-22(10-11-25(26)29-2)19-27(20-24-9-6-16-31-24)18-21-12-14-28(15-13-21)23-7-4-5-8-23/h10-11,17,21,23-24H,3-9,12-16,18-20H2,1-2H3
• InChIKey: QCWWUZSLXVMEJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(3-ethoxy-4-methoxyphenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(3-ethoxy-4-methoxyphenyl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(3-ethoxy-4-methoxybenzyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3593748
• LogD (pH = 7.4): 0.029258203
• Log P: 4.216806
• 摩尔折射率: 127.2127 cm^3
• 极化性: 50.076706 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.73
• LOG S: -3.15
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7