[(3-cyclohexyl-1H-pyrazol-4-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 324490
• 分子式: C26H44N4O
• 平均质量: 428.65376
• 单一同位素质量: 428.35151205
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: C1CCC(CC1)c1n[nH]cc1CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H44N4O/c1-2-7-22(8-3-1)26-23(17-27-28-26)19-29(20-25-11-6-16-31-25)18-21-12-14-30(15-13-21)24-9-4-5-10-24/h17,21-22,24-25H,1-16,18-20H2,(H,27,28)
• InChIKey: ZWGXOFDWUQODCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclohexyl-1H-pyrazol-4-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(3-cyclohexyl-1H-pyrazol-4-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(3-cyclohexyl-1H-pyrazol-4-yl)-N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.783406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6107655
• LogD (pH = 7.4): 0.8780961
• Log P: 4.7243967
• 摩尔折射率: 129.0188 cm^3
• 极化性: 50.24927 Å^3
• 极化表面积: 44.39 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: 1
• Log P: 4.98
• LOG S: -3.97
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8