[5-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)furan-2-yl]methanol

• ChemBase编号: 612754
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(CCC(CN(Cc2oc(cc2)CO)Cc2cnccc2)CC1)C1CCCC1
• Canonical SMILES: OCc1ccc(o1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H33N3O2/c27-18-23-8-7-22(28-23)17-25(16-20-4-3-11-24-14-20)15-19-9-12-26(13-10-19)21-5-1-2-6-21/h3-4,7-8,11,14,19,21,27H,1-2,5-6,9-10,12-13,15-18H2
• InChIKey: BMPJUASNBRDAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)furan-2-yl]methanol
• 别名: (5-{[[(1-cyclopentyl-4-piperidinyl)methyl](3-pyridinylmethyl)amino]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.72614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4255936
• LogD (pH = 7.4): -0.92435294
• Log P: 2.47645
• 摩尔折射率: 112.823 cm^3
• 极化性: 43.87757 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.63
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 8