N-(3-methoxyphenyl)-3-{1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 334722
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nc[nH]c1C)CN1CCC(CCC(=O)Nc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)Cc1nc[nH]c1C
• InChI: InChI=1S/C20H28N4O2/c1-15-19(22-14-21-15)13-24-10-8-16(9-11-24)6-7-20(25)23-17-4-3-5-18(12-17)26-2/h3-5,12,14,16H,6-11,13H2,1-2H3,(H,21,22)(H,23,25)
• InChIKey: DTAXXMRHZOSFLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxyphenyl)-3-{1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-methoxyphenyl)-3-{1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(3-methoxyphenyl)-3-{1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.193476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21451604
• LogD (pH = 7.4): 1.2062013
• Log P: 2.0601172
• 摩尔折射率: 104.4815 cm^3
• 极化性: 39.583736 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.35
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7