N-(3-hydroxypropyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 350969
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)N(Cc1ccncc1)CCCO
• Canonical SMILES: OCCCN(C(=O)C(c1cccnc1)N1CCOCC1)Cc1ccncc1
• InChI: InChI=1S/C20H26N4O3/c25-12-2-9-24(16-17-4-7-21-8-5-17)20(26)19(18-3-1-6-22-15-18)23-10-13-27-14-11-23/h1,3-8,15,19,25H,2,9-14,16H2
• InChIKey: HMUJNWJETMSWKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-(3-hydroxypropyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-(3-hydroxypropyl)-2-morpholin-4-yl-2-pyridin-3-yl-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.932504
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5626499
• LogD (pH = 7.4): -0.31818107
• Log P: -0.31452277
• 摩尔折射率: 102.5772 cm^3
• 极化性: 39.856297 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.03
• LOG S: -1.03
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 8