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

• ChemBase编号: 401630
• 分子式: C23H36N2O
• 平均质量: 356.54474
• 单一同位素质量: 356.28276378
• SMILES: N1(CCC(CN(Cc2ccccc2)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1ccccc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H36N2O/c1-2-7-20(8-3-1)17-24(19-23-11-6-16-26-23)18-21-12-14-25(15-13-21)22-9-4-5-10-22/h1-3,7-8,21-23H,4-6,9-19H2
• InChIKey: ZLDZFCJJDGMFGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5565407
• LogD (pH = 7.4): -0.32700396
• Log P: 4.17534
• 摩尔折射率: 109.5377 cm^3
• 极化性: 43.234924 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.71
• LOG S: -3.06
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7