N-methyl-N-{1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide

• ChemBase编号: 657177
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: C(=O)(N(C(C1CCN(C(=O)C2OCCC2)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1)C1CCCO1
• InChI: InChI=1S/C25H31N3O3/c1-27(24(29)21-10-5-6-14-26-21)22(18-19-8-3-2-4-9-19)20-12-15-28(16-13-20)25(30)23-11-7-17-31-23/h2-6,8-10,14,20,22-23H,7,11-13,15-18H2,1H3
• InChIKey: OJFJSJHGOGCFMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-{1-[1-(oxolane-2-carbonyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide
• 别名: N-methyl-N-{2-phenyl-1-[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]ethyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Log P: 2.670251
• 摩尔折射率: 119.7187 cm^3
• 极化性: 46.246193 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 19.953323
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6702354
• LogD (pH = 7.4): 2.6702507

Provided by Chembridge

• Log P: 1.57
• LOG S: -2.92
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0