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

• ChemBase编号: 752563
• 分子式: C25H40N2O2
• 平均质量: 400.5973
• 单一同位素质量: 400.30897853
• SMILES: N1(CCC(CN(Cc2cc(OCC)ccc2)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: CCOc1cccc(c1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H40N2O2/c1-2-28-24-10-5-7-22(17-24)19-26(20-25-11-6-16-29-25)18-21-12-14-27(15-13-21)23-8-3-4-9-23/h5,7,10,17,21,23,25H,2-4,6,8-9,11-16,18-20H2,1H3
• InChIKey: GHIIAHSCOSEESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(3-ethoxyphenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(3-ethoxyphenyl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(3-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): -2.2590919
• LogD (pH = 7.4): 0.08479651
• Log P: 4.374477
• 摩尔折射率: 120.7495 cm^3
• 极化性: 47.572937 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: -3.35
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7