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

• ChemBase编号: 375826
• 分子式: C26H41N5
• 平均质量: 423.63724
• 单一同位素质量: 423.33619634
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CC(n1nc(c(c1C)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)C)C
• InChI: InChI=1S/C26H41N5/c1-20(2)31-22(4)26(21(3)28-31)19-29(18-24-8-7-13-27-16-24)17-23-11-14-30(15-12-23)25-9-5-6-10-25/h7-8,13,16,20,23,25H,5-6,9-12,14-15,17-19H2,1-4H3
• InChIKey: VJHQCCNYALSKLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl]({[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2001464
• LogD (pH = 7.4): 0.31086156
• Log P: 3.7957265
• 摩尔折射率: 141.5507 cm^3
• 极化性: 50.358204 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 3.53
• LOG S: -3.68
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7