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

• ChemBase编号: 533041
• 分子式: C25H40N2O2
• 平均质量: 400.5973
• 单一同位素质量: 400.30897853
• SMILES: N1(CCC(CN(Cc2ccc(cc2)OCC)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: CCOc1ccc(cc1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H40N2O2/c1-2-28-24-11-9-21(10-12-24)18-26(20-25-8-5-17-29-25)19-22-13-15-27(16-14-22)23-6-3-4-7-23/h9-12,22-23,25H,2-8,13-20H2,1H3
• InChIKey: SETZZWDVIVRBLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(4-ethoxyphenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(4-ethoxyphenyl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(4-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): -2.3030772
• LogD (pH = 7.4): -0.0030078355
• Log P: 4.374477
• 摩尔折射率: 120.7495 cm^3
• 极化性: 47.572906 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: -3.51
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7