2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 666682
• 分子式: C33H42FN5O3
• 平均质量: 575.7166832
• 单一同位素质量: 575.32716845
• SMILES: c1(c(nc(c2c(OC)cccc2)cc1)N1CCN(c2c(F)cccc2)CC1)C(=O)N(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1ccc(nc1N1CCN(CC1)c1ccccc1F)c1ccccc1OC)C1CCN(CC1)C
• InChI: InChI=1S/C33H42FN5O3/c1-36-18-15-25(16-19-36)39(17-8-24-41-2)33(40)27-13-14-29(26-9-4-7-12-31(26)42-3)35-32(27)38-22-20-37(21-23-38)30-11-6-5-10-28(30)34/h4-7,9-14,25H,8,15-24H2,1-3H3
• InChIKey: MNOVJZNPONZZCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
• 别名: 2-[4-(2-fluorophenyl)-1-piperazinyl]-6-(2-methoxyphenyl)-N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)nicotinamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7278858
• LogD (pH = 7.4): 3.497531
• Log P: 4.5522037
• 摩尔折射率: 166.8674 cm^3
• 极化性: 63.80166 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.5
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 8