N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 625573
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(CCC(C(=O)NCCCNc2ncc(cc2)C)CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C18H30N4O/c1-14(2)22-11-7-16(8-12-22)18(23)20-10-4-9-19-17-6-5-15(3)13-21-17/h5-6,13-14,16H,4,7-12H2,1-3H3,(H,19,21)(H,20,23)
• InChIKey: FZGJUSVQCQHCRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}piperidine-4-carboxamide
• 别名: 1-isopropyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.966647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.915575
• LogD (pH = 7.4): -0.5268618
• Log P: 1.6780617
• 摩尔折射率: 96.6023 cm^3
• 极化性: 36.439484 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.24
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7