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

• ChemBase编号: 816904
• 分子式: C25H40N2O3
• 平均质量: 416.5967
• 单一同位素质量: 416.30389315
• SMILES: N1(CCC(CN(Cc2c(cc(cc2)OC)OC)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: COc1cc(OC)ccc1CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H40N2O3/c1-28-23-10-9-21(25(16-23)29-2)18-26(19-24-8-5-15-30-24)17-20-11-13-27(14-12-20)22-6-3-4-7-22/h9-10,16,20,22,24H,3-8,11-15,17-19H2,1-2H3
• InChIKey: QQWPOQYVSDYXLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(2,4-dimethoxyphenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(2,4-dimethoxyphenyl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(2,4-dimethoxybenzyl)-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): -2.3920267
• LogD (pH = 7.4): 0.11146658
• Log P: 3.8599977
• 摩尔折射率: 122.4641 cm^3
• 极化性: 48.23177 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 4.55
• LOG S: -2.58
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7