N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-methoxy-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 431398
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N(C(=O)c1cc(ccn1)OC)(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: COc1ccnc(c1)C(=O)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H35N3O3/c1-28-20-8-11-24-22(15-20)23(27)26(17-21-7-4-14-29-21)16-18-9-12-25(13-10-18)19-5-2-3-6-19/h8,11,15,18-19,21H,2-7,9-10,12-14,16-17H2,1H3
• InChIKey: RLEAGLMLLKSEJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-methoxy-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-methoxy-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-methoxy-N-(tetrahydrofuran-2-ylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.91257
• LogD (pH = 7.4): 0.04185809
• Log P: 2.5424426
• 摩尔折射率: 113.8011 cm^3
• 极化性: 44.284378 Å^3
• 极化表面积: 54.9 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: 2.85
• LOG S: -4.56
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7