1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 646967
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C(=O)(C(=O)N1CC(C(CC1)(CN1CCOCC1)O)(C)C)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C19H29N3O4/c1-18(2)13-22(17(24)16(23)15-5-4-7-20(15)3)8-6-19(18,25)14-21-9-11-26-12-10-21/h4-5,7,25H,6,8-14H2,1-3H3
• InChIKey: YSUSWZUIKPBHAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• Acid pKa: 13.928119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2078574
• LogD (pH = 7.4): 0.20169176
• Log P: 0.36810583
• 摩尔折射率: 98.8711 cm^3
• 极化性: 38.252808 Å^3
• 极化表面积: 75.01 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: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.83
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4