N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 336236
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: n1(nc(cc1C)C)CC(=O)N(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1CCCC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C23H38N4O2/c1-18-14-19(2)27(24-18)17-23(28)26(16-22-8-5-13-29-22)15-20-9-11-25(12-10-20)21-6-3-4-7-21/h14,20-22H,3-13,15-17H2,1-2H3
• InChIKey: FKZJIIIJUYPODU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2-(3,5-dimethyl-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): -1.3459525
• LogD (pH = 7.4): -0.38948283
• Log P: 2.1111279
• 摩尔折射率: 127.3398 cm^3
• 极化性: 45.04926 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: 3.18
• LOG S: -3.94
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7