4-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)-2,6-dimethylphenol

• ChemBase编号: 595221
• 分子式: C25H40N2O2
• 平均质量: 400.5973
• 单一同位素质量: 400.30897853
• SMILES: N1(CCC(CN(Cc2cc(c(c(c2)C)O)C)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: Oc1c(C)cc(cc1C)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H40N2O2/c1-19-14-22(15-20(2)25(19)28)17-26(18-24-8-5-13-29-24)16-21-9-11-27(12-10-21)23-6-3-4-7-23/h14-15,21,23-24,28H,3-13,16-18H2,1-2H3
• InChIKey: ZXDASVHXXDALHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)-2,6-dimethylphenol
• IUPAC传统名: 4-({[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amino}methyl)-2,6-dimethylphenol
• 别名: 4-{[[(1-cyclopentyl-4-piperidinyl)methyl](tetrahydro-2-furanylmethyl)amino]methyl}-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.567521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.826846
• LogD (pH = 7.4): 0.4236066
• Log P: 4.1913323
• 摩尔折射率: 121.601 cm^3
• 极化性: 47.343624 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.78
• LOG S: -4.0
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7