4-hydroxy-3-methoxy-N-[(1S,2R)-2-[(1-propylpiperidin-4-yl)amino]cyclobutyl]benzamide

• ChemBase编号: 361203
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(N[C@@H]1[C@H](NC2CCN(CC2)CCC)CC1)c1cc(c(cc1)O)OC
• Canonical SMILES: CCCN1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H31N3O3/c1-3-10-23-11-8-15(9-12-23)21-16-5-6-17(16)22-20(25)14-4-7-18(24)19(13-14)26-2/h4,7,13,15-17,21,24H,3,5-6,8-12H2,1-2H3,(H,22,25)/t16-,17+/m1/s1
• InChIKey: GPIXXARTTDXAQX-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-methoxy-N-[(1S,2R)-2-[(1-propylpiperidin-4-yl)amino]cyclobutyl]benzamide
• IUPAC传统名: 4-hydroxy-3-methoxy-N-[(1S,2R)-2-[(1-propylpiperidin-4-yl)amino]cyclobutyl]benzamide
• 别名: 4-hydroxy-3-methoxy-N-{(1S*,2R*)-2-[(1-propyl-4-piperidinyl)amino]cyclobutyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.946055
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7582934
• LogD (pH = 7.4): -1.146016
• Log P: 0.5254641
• 摩尔折射率: 102.8067 cm^3
• 极化性: 39.977924 Å^3
• 极化表面积: 73.83 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: 5
• 质子供体: 3
• Log P: 1.23
• LOG S: -2.89
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7