4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}benzamide

• ChemBase编号: 374664
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCC2CCN(CC2)CCO)cc1)C1CC1
• Canonical SMILES: OCCN1CCC(CC1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H35N3O4/c28-16-15-26-11-7-18(8-12-26)17-25-23(29)19-3-5-21(6-4-19)31-22-9-13-27(14-10-22)24(30)20-1-2-20/h3-6,18,20,22,28H,1-2,7-17H2,(H,25,29)
• InChIKey: MKVGRAZQNINDIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-{[1-(2-hydroxyethyl)-4-piperidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.9488125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4333808
• LogD (pH = 7.4): -0.80096877
• Log P: 0.72069246
• 摩尔折射率: 120.1792 cm^3
• 极化性: 46.323658 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.56
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8