N-cyclopropyl-2-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 576397
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(c1)C(=O)NC1CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O2/c23-18-4-2-16(3-5-18)13-22(15-27)9-1-11-26(14-22)20-12-17(8-10-24-20)21(28)25-19-6-7-19/h2-5,8,10,12,19,27H,1,6-7,9,11,13-15H2,(H,25,28)
• InChIKey: BUGXUJJFJMVAFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[3-(4-fluorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9717264
• LogD (pH = 7.4): 3.0307875
• Log P: 3.0315988
• 摩尔折射率: 107.5283 cm^3
• 极化性: 40.169262 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.324063

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.56
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6