4-(hydroxymethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 471807
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N(C(=O)c1nccc(c1)CO)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: OCc1ccnc(c1)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H21N3O3/c22-13-14-6-8-20-17(10-14)18(23)21(12-16-5-3-9-24-16)11-15-4-1-2-7-19-15/h1-2,4,6-8,10,16,22H,3,5,9,11-13H2
• InChIKey: SMVTXDCXIYZCBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-(hydroxymethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• 别名: 4-(hydroxymethyl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.632839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6612451
• LogD (pH = 7.4): 0.67870045
• Log P: 0.67892796
• 摩尔折射率: 89.405 cm^3
• 极化性: 34.44346 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: -1.29
• LOG S: -0.5
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6