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

• ChemBase编号: 473700
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(CC1)C1CCCC1)Cc1ncccc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1CCCC1)Cc1ccccn1
• InChI: InChI=1S/C23H35N3O2/c27-23(16-20-6-3-4-12-24-20)26(18-22-9-5-15-28-22)17-19-10-13-25(14-11-19)21-7-1-2-8-21/h3-4,6,12,19,21-22H,1-2,5,7-11,13-18H2
• InChIKey: LIOGTNUAYDFYFO-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-(pyridin-2-yl)acetamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-2-(pyridin-2-yl)acetamide
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-pyridin-2-yl-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.80151916
• LogD (pH = 7.4): 0.17934576
• Log P: 2.6802793
• 摩尔折射率: 111.3893 cm^3
• 极化性: 43.817142 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.28
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7