1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-N-methylpiperidine-2-carboxamide

• ChemBase编号: 352248
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(Cc2cc(c(cc2C)OC)C(C)C)C(C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1cc(C(C)C)c(cc1C)OC
• InChI: InChI=1S/C19H30N2O2/c1-13(2)16-11-15(14(3)10-18(16)23-5)12-21-9-7-6-8-17(21)19(22)20-4/h10-11,13,17H,6-9,12H2,1-5H3,(H,20,22)
• InChIKey: ZZLOBRQDUQTPBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]-N-methylpiperidine-2-carboxamide
• 别名: 1-(5-isopropyl-4-methoxy-2-methylbenzyl)-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.720657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3553133
• LogD (pH = 7.4): 3.0402663
• Log P: 3.472441
• 摩尔折射率: 94.9867 cm^3
• 极化性: 36.795517 Å^3
• 极化表面积: 41.57 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: 2.87
• LOG S: -3.97
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5