N-{1-[1-(3-cyclopentylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase编号: 718753
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCC1CCCC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1CCOC1)Nc1ccnn1C1CCN(CC1)CCCC1CCCC1
• InChI: InChI=1S/C21H34N4O2/c26-21(18-10-15-27-16-18)23-20-7-11-22-25(20)19-8-13-24(14-9-19)12-3-6-17-4-1-2-5-17/h7,11,17-19H,1-6,8-10,12-16H2,(H,23,26)
• InChIKey: CAGVICBWVYOEGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-cyclopentylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(3-cyclopentylpropyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-{1-[1-(3-cyclopentylpropyl)-4-piperidinyl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.384334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.99427587
• LogD (pH = 7.4): 0.35371006
• Log P: 2.3681562
• 摩尔折射率: 118.9475 cm^3
• 极化性: 41.437607 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.77
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7