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

• ChemBase编号: 782819
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N(C(=O)c1ccncc1)(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1ccncc1)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H33N3O2/c26-22(19-7-11-23-12-8-19)25(17-21-6-3-15-27-21)16-18-9-13-24(14-10-18)20-4-1-2-5-20/h7-8,11-12,18,20-21H,1-6,9-10,13-17H2
• InChIKey: XZXXFROQGKZIFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1431378
• LogD (pH = 7.4): -0.18635118
• Log P: 2.3142636
• 摩尔折射率: 107.7099 cm^3
• 极化性: 41.75931 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.87
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6