4-(piperidin-3-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide

• ChemBase编号: 864175
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(N[C@@H]1CC[C@H](CC1)O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C18H26N2O2/c21-17-9-7-16(8-10-17)20-18(22)14-5-3-13(4-6-14)15-2-1-11-19-12-15/h3-6,15-17,19,21H,1-2,7-12H2,(H,20,22)/t15?,16-,17-
• InChIKey: AYSXTUFEPYKNDX-ATBAIXNZSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-3-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide
• IUPAC传统名: 4-(piperidin-3-yl)-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide
• 别名: N-(trans-4-hydroxycyclohexyl)-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.940531
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.5752445
• LogD (pH = 7.4): -0.86382425
• Log P: 1.6431328
• 摩尔折射率: 88.0608 cm^3
• 极化性: 34.024296 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.54
• LOG S: -2.72
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3