N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 656188
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N(C1CC1)Cc1cc(O)ccc1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)C(c1cccnc1)N1CCOCC1)C1CC1
• InChI: InChI=1S/C21H25N3O3/c25-19-5-1-3-16(13-19)15-24(18-6-7-18)21(26)20(17-4-2-8-22-14-17)23-9-11-27-12-10-23/h1-5,8,13-14,18,20,25H,6-7,9-12,15H2
• InChIKey: NNIVWFABVVNNGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-cyclopropyl-N-(3-hydroxybenzyl)-2-morpholin-4-yl-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 9.414669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5134023
• LogD (pH = 7.4): 1.6883191
• Log P: 1.6952912
• 摩尔折射率: 102.7685 cm^3
• 极化性: 40.005814 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -0.43
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6