[(1-cyclopentylpiperidin-4-yl)methyl]({[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 677489
• 分子式: C24H42N4O
• 平均质量: 402.61648
• 单一同位素质量: 402.33586198
• SMILES: n1c(cc([nH]1)CC(C)C)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C24H42N4O/c1-19(2)14-21-15-22(26-25-21)17-27(18-24-8-5-13-29-24)16-20-9-11-28(12-10-20)23-6-3-4-7-23/h15,19-20,23-24H,3-14,16-18H2,1-2H3,(H,25,26)
• InChIKey: FTMNZZCUTNAZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl]({[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl]({[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.354663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5703377
• LogD (pH = 7.4): 0.8556975
• Log P: 4.0146675
• 摩尔折射率: 121.5262 cm^3
• 极化性: 47.296604 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 9
• 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: -3.64
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8