3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 558930
• 分子式: C23H34ClN5O2
• 平均质量: 448.00136
• 单一同位素质量: 447.24010303
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C)C
• InChI: InChI=1S/C23H34ClN5O2/c1-5-22-26-16(2)20(27-22)15-29-11-8-18(9-12-29)31-21-7-6-17(14-19(21)24)23(30)25-10-13-28(3)4/h6-7,14,18H,5,8-13,15H2,1-4H3,(H,25,30)(H,26,27)
• InChIKey: AAERKUCTUMAOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.255048
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3828037
• LogD (pH = 7.4): 0.417188
• Log P: 2.0203612
• 摩尔折射率: 125.8753 cm^3
• 极化性: 48.24672 Å^3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.69
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 7