2-[4-(3-methylphenoxy)piperidin-1-yl]-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase编号: 851321
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(c2cc(C(=O)NC(C)C)ccn2)CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)N1CCC(CC1)Oc1cccc(c1)C)C
• InChI: InChI=1S/C21H27N3O2/c1-15(2)23-21(25)17-7-10-22-20(14-17)24-11-8-18(9-12-24)26-19-6-4-5-16(3)13-19/h4-7,10,13-15,18H,8-9,11-12H2,1-3H3,(H,23,25)
• InChIKey: LCJUCLRNGPJWDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methylphenoxy)piperidin-1-yl]-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: N-isopropyl-2-[4-(3-methylphenoxy)piperidin-1-yl]pyridine-4-carboxamide
• 别名: N-isopropyl-2-[4-(3-methylphenoxy)-1-piperidinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.420452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.410821
• LogD (pH = 7.4): 3.4705849
• Log P: 3.4714067
• 摩尔折射率: 104.8111 cm^3
• 极化性: 39.4406 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.06
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5