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

• ChemBase编号: 362479
• 分子式: C26H38N4O
• 平均质量: 422.60612
• 单一同位素质量: 422.30456186
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1c[nH]nc1c1ccccc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H38N4O/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/h1-3,7-8,17,21,24-25H,4-6,9-16,18-20H2,(H,27,28)
• InChIKey: KUUHKWALCXDGRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1780005
• LogD (pH = 7.4): 0.10710793
• Log P: 4.5126
• 摩尔折射率: 127.9893 cm^3
• 极化性: 51.00568 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: 4.61
• LOG S: -3.77
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8