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

• ChemBase编号: 855113
• 分子式: C25H39N5
• 平均质量: 409.61066
• 单一同位素质量: 409.32054627
• SMILES: n1c(cc([nH]1)CC(C)C)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C25H39N5/c1-20(2)14-23-15-24(28-27-23)19-29(18-22-6-5-11-26-16-22)17-21-9-12-30(13-10-21)25-7-3-4-8-25/h5-6,11,15-16,20-21,25H,3-4,7-10,12-14,17-19H2,1-2H3,(H,27,28)
• InChIKey: NNBISDAMXDTYFP-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})(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl]({[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl})(pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.354549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9906018
• LogD (pH = 7.4): 1.1915164
• Log P: 4.1028795
• 摩尔折射率: 125.7272 cm^3
• 极化性: 48.678402 Å^3
• 极化表面积: 48.05 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: 3.96
• LOG S: -3.55
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8