N-{2-[1-(cyclopropylmethyl)piperidin-3-yl]ethyl}pyridine-4-carboxamide

• ChemBase编号: 839749
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(CC2CC2)CC(CCNC(=O)c2ccncc2)CCC1
• Canonical SMILES: O=C(c1ccncc1)NCCC1CCCN(C1)CC1CC1
• InChI: InChI=1S/C17H25N3O/c21-17(16-6-8-18-9-7-16)19-10-5-14-2-1-11-20(12-14)13-15-3-4-15/h6-9,14-15H,1-5,10-13H2,(H,19,21)
• InChIKey: HPJNJHOCNLZOPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(cyclopropylmethyl)piperidin-3-yl]ethyl}pyridine-4-carboxamide
• IUPAC传统名: N-{2-[1-(cyclopropylmethyl)piperidin-3-yl]ethyl}pyridine-4-carboxamide
• 别名: N-{2-[1-(cyclopropylmethyl)piperidin-3-yl]ethyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.174582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9297485
• LogD (pH = 7.4): -1.1056027
• Log P: 1.5424426
• 摩尔折射率: 84.6883 cm^3
• 极化性: 32.588257 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.77
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6