1-[3-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)phenyl]ethan-1-one

• ChemBase编号: 691077
• 分子式: C25H38N2O2
• 平均质量: 398.58142
• 单一同位素质量: 398.29332847
• SMILES: N1(CCC(CN(Cc2cc(C(=O)C)ccc2)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: CC(=O)c1cccc(c1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H38N2O2/c1-20(28)23-7-4-6-22(16-23)18-26(19-25-10-5-15-29-25)17-21-11-13-27(14-12-21)24-8-2-3-9-24/h4,6-7,16,21,24-25H,2-3,5,8-15,17-19H2,1H3
• InChIKey: ZJQFJWANBUBFEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)phenyl]ethanone
• 别名: 1-(3-{[[(1-cyclopentyl-4-piperidinyl)methyl](tetrahydro-2-furanylmethyl)amino]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3494055
• LogD (pH = 7.4): 0.1642548
• Log P: 3.7329879
• 摩尔折射率: 119.9405 cm^3
• 极化性: 46.943623 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -2.33
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8