3,3-dimethyl-1-(1-methyl-1H-pyrrole-2-carbonyl)-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 673282
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: C(=O)(N1CC(C(CC1)(CN1CCOCC1)O)(C)C)c1n(ccc1)C
• Canonical SMILES: Cn1cccc1C(=O)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C18H29N3O3/c1-17(2)13-21(16(22)15-5-4-7-19(15)3)8-6-18(17,23)14-20-9-11-24-12-10-20/h4-5,7,23H,6,8-14H2,1-3H3
• InChIKey: URVGWTUMCSUNHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-(1-methyl-1H-pyrrole-2-carbonyl)-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 3,3-dimethyl-1-(1-methylpyrrole-2-carbonyl)-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 3,3-dimethyl-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.928125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7386054
• LogD (pH = 7.4): -0.0151550155
• Log P: 0.50844705
• 摩尔折射率: 93.9296 cm^3
• 极化性: 36.126846 Å^3
• 极化表面积: 57.94 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: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.68
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 3