4-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-2,6-dimethylphenol

• ChemBase编号: 522339
• 分子式: C26H37N3O
• 平均质量: 407.59148
• 单一同位素质量: 407.29366282
• SMILES: N1(CCC(CN(Cc2cc(c(c(c2)C)O)C)Cc2cnccc2)CC1)C1CCCC1
• Canonical SMILES: Oc1c(C)cc(cc1C)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H37N3O/c1-20-14-24(15-21(2)26(20)30)19-28(18-23-6-5-11-27-16-23)17-22-9-12-29(13-10-22)25-7-3-4-8-25/h5-6,11,14-16,22,25,30H,3-4,7-10,12-13,17-19H2,1-2H3
• InChIKey: AEAQQIQRABLZAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-2,6-dimethylphenol
• IUPAC传统名: 4-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-2,6-dimethylphenol
• 别名: 4-{[[(1-cyclopentyl-4-piperidinyl)methyl](3-pyridinylmethyl)amino]methyl}-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.528803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4675151
• LogD (pH = 7.4): 0.9963405
• Log P: 4.3433604
• 摩尔折射率: 125.802 cm^3
• 极化性: 48.730194 Å^3
• 极化表面积: 39.6 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: 4.37
• LOG S: -4.08
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7