N-cyclopropyl-2-[4-(oxan-4-yl)piperazin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 597685
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CCN(CC1)C1CCOCC1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCN(CC1)C1CCOCC1)NC1CC1
• InChI: InChI=1S/C18H26N4O2/c23-18(20-15-1-2-15)14-3-6-19-17(13-14)22-9-7-21(8-10-22)16-4-11-24-12-5-16/h3,6,13,15-16H,1-2,4-5,7-12H2,(H,20,23)
• InChIKey: HMYVCFBIQHJHMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-(oxan-4-yl)piperazin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[4-(oxan-4-yl)piperazin-1-yl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.410181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8520955
• LogD (pH = 7.4): -0.07485565
• Log P: 0.80626136
• 摩尔折射率: 94.3551 cm^3
• 极化性: 35.542927 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.72
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4