3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 857360
• 分子式: C21H30ClN3O3
• 平均质量: 407.9342
• 单一同位素质量: 407.19756952
• SMILES: C1(C(=O)N2CCC(Oc3c(cc(C(=O)NCCN(C)C)cc3)Cl)CC2)(CC1)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)C1(C)CC1)C
• InChI: InChI=1S/C21H30ClN3O3/c1-21(8-9-21)20(27)25-11-6-16(7-12-25)28-18-5-4-15(14-17(18)22)19(26)23-10-13-24(2)3/h4-5,14,16H,6-13H2,1-3H3,(H,23,26)
• InChIKey: GABNDMZJSNSBAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78568864
• LogD (pH = 7.4): 0.96288866
• Log P: 2.102091
• 摩尔折射率: 110.9427 cm^3
• 极化性: 42.808064 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.62
• LOG S: -3.63
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6