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

• ChemBase编号: 455896
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: O=C(c1cccn1C1CC1)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C20H31N3O3/c1-19(2)14-22(18(24)17-4-3-8-23(17)16-5-6-16)9-7-20(19,25)15-21-10-12-26-13-11-21/h3-4,8,16,25H,5-7,9-15H2,1-2H3
• InChIKey: XVBPHCCEKCDBRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.928125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2730409
• LogD (pH = 7.4): 0.45040953
• Log P: 0.9740116
• 摩尔折射率: 101.1408 cm^3
• 极化性: 39.078854 Å^3
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.09
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 4