3-(3-hydroxy-3-methylbutyl)-N-[1-(piperidin-1-ylmethyl)cyclopropyl]benzamide

• ChemBase编号: 615018
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C1(NC(=O)c2cc(CCC(O)(C)C)ccc2)(CC1)CN1CCCCC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC1(CC1)CN1CCCCC1
• InChI: InChI=1S/C21H32N2O2/c1-20(2,25)10-9-17-7-6-8-18(15-17)19(24)22-21(11-12-21)16-23-13-4-3-5-14-23/h6-8,15,25H,3-5,9-14,16H2,1-2H3,(H,22,24)
• InChIKey: FJTXLIXHVXZULF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(piperidin-1-ylmethyl)cyclopropyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(piperidin-1-ylmethyl)cyclopropyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(1-piperidinylmethyl)cyclopropyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.995885
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.059523333
• LogD (pH = 7.4): 1.644503
• Log P: 2.9689379
• 摩尔折射率: 102.5239 cm^3
• 极化性: 39.55397 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.97
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7