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

• ChemBase编号: 607014
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C22H27N3O2/c1-16-4-8-20(9-5-16)27-15-17-3-2-12-25(14-17)21-13-18(10-11-23-21)22(26)24-19-6-7-19/h4-5,8-11,13,17,19H,2-3,6-7,12,14-15H2,1H3,(H,24,26)
• InChIKey: JCGLFCUNCZNUJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.412589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6055074
• LogD (pH = 7.4): 3.664929
• Log P: 3.6657457
• 摩尔折射率: 107.5741 cm^3
• 极化性: 40.552956 Å^3
• 极化表面积: 54.46 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: 1.4
• LOG S: -3.06
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6