2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide

• ChemBase编号: 608041
• 分子式: C20H27ClN2O4
• 平均质量: 394.89238
• 单一同位素质量: 394.16593503
• SMILES: c1(C(=O)N[C@@H]2CC[C@H](CC2)O)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H27ClN2O4/c1-13(24)23-10-8-17(9-11-23)27-19-7-2-14(21)12-18(19)20(26)22-15-3-5-16(25)6-4-15/h2,7,12,15-17,25H,3-6,8-11H2,1H3,(H,22,26)/t15-,16-
• InChIKey: CLLYGYFRSIATEE-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-(trans-4-hydroxycyclohexyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.796946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1601878
• LogD (pH = 7.4): 1.1601878
• Log P: 1.1601881
• 摩尔折射率: 103.7071 cm^3
• 极化性: 40.0723 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -4.34
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4