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

• ChemBase编号: 355990
• 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)Cc1ccncc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C23H35N3O2/c27-23(16-19-7-11-24-12-8-19)26(18-22-6-3-15-28-22)17-20-9-13-25(14-10-20)21-4-1-2-5-21/h7-8,11-12,20-22H,1-6,9-10,13-18H2
• InChIKey: DRXJQTFMRSXYKF-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-4-yl)acetamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-2-(pyridin-4-yl)acetamide
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-pyridin-4-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): -1.2734579
• LogD (pH = 7.4): -0.20783418
• Log P: 2.294429
• 摩尔折射率: 111.7613 cm^3
• 极化性: 43.816235 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