N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 351725
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n(ccn1)C)CN1CCC(CCC(=O)Nc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C21H28N4O3/c1-24-11-8-22-20(24)15-25-9-6-16(7-10-25)2-5-21(26)23-17-3-4-18-19(14-17)28-13-12-27-18/h3-4,8,11,14,16H,2,5-7,9-10,12-13,15H2,1H3,(H,23,26)
• InChIKey: LYAUMSAZQCBNIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.302239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26753068
• LogD (pH = 7.4): 1.3144429
• Log P: 1.7467303
• 摩尔折射率: 108.5719 cm^3
• 极化性: 41.37894 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.09
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6