N-[(1-cyclopentylpiperidin-4-yl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 771495
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)C2CCCC2)[nH]c(=O)ccc1
• Canonical SMILES: O=C(c1cccc(=O)[nH]1)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H33N3O3/c26-21-9-3-8-20(23-21)22(27)25(16-19-7-4-14-28-19)15-17-10-12-24(13-11-17)18-5-1-2-6-18/h3,8-9,17-19H,1-2,4-7,10-16H2,(H,23,26)
• InChIKey: HDOVXVYEMFRHSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)-1H-pyridine-2-carboxamide
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-6-oxo-N-(tetrahydrofuran-2-ylmethyl)-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.415758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9042457
• LogD (pH = 7.4): -0.91742134
• Log P: 0.8537894
• 摩尔折射率: 111.9032 cm^3
• 极化性: 42.490807 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.7
• LOG S: -2.62
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6