N-cyclopropyl-2-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 577686
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C19H28N4O2/c24-17-2-1-9-23(13-17)16-6-10-22(11-7-16)18-12-14(5-8-20-18)19(25)21-15-3-4-15/h5,8,12,15-17,24H,1-4,6-7,9-11,13H2,(H,21,25)
• InChIKey: TXBWALSMRHZIBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-(3-hydroxy-1,4'-bipiperidin-1'-yl)isonicotinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: -1.59
• LOG S: -1.66

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.286915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5138497
• LogD (pH = 7.4): -0.9777671
• Log P: 0.8002243
• 摩尔折射率: 98.7841 cm^3
• 极化性: 37.30969 Å^3
• 极化表面积: 68.7 Å^2