1-[2-(morpholin-4-yl)benzoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 466261
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C21H31N3O3/c25-20(18-6-1-2-7-19(18)23-12-14-27-15-13-23)24-11-5-8-21(26,17-24)16-22-9-3-4-10-22/h1-2,6-7,26H,3-5,8-17H2
• InChIKey: QMOQDHWSDZMPIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)benzoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[2-(morpholin-4-yl)benzoyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-(2-morpholin-4-ylbenzoyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.021597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0474849
• LogD (pH = 7.4): -0.63185114
• Log P: 1.2844548
• 摩尔折射率: 107.3861 cm^3
• 极化性: 40.73903 Å^3
• 极化表面积: 56.25 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: 1
• Log P: -0.1
• LOG S: -3.15
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4