N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 394465
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C(=O)(Cn1nccc1)N(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1CCCC1)Cn1cccn1
• InChI: InChI=1S/C21H34N4O2/c26-21(17-25-11-4-10-22-25)24(16-20-7-3-14-27-20)15-18-8-12-23(13-9-18)19-5-1-2-6-19/h4,10-11,18-20H,1-3,5-9,12-17H2
• InChIKey: QORZCPNVEGDSFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.674479
• LogD (pH = 7.4): -0.72038394
• Log P: 1.7801964
• 摩尔折射率: 117.5986 cm^3
• 极化性: 41.526703 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.64
• LOG S: -2.6
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7