N-[2-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethyl]acetamide

• ChemBase编号: 429570
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NCCNC(=O)C)cc1
• Canonical SMILES: CC(=O)NCCNc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C19H29N5O3/c1-15(25)20-6-7-21-18-3-2-16(14-22-18)19(26)24-8-4-17(5-9-24)23-10-12-27-13-11-23/h2-3,14,17H,4-13H2,1H3,(H,20,25)(H,21,22)
• InChIKey: CDFNSKBTCXQKQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethyl]acetamide
• IUPAC传统名: N-[2-({5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethyl]acetamide
• 别名: N-[2-({5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}amino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.98779
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0584617
• LogD (pH = 7.4): -1.3529962
• Log P: -1.0490301
• 摩尔折射率: 105.1994 cm^3
• 极化性: 39.347294 Å^3
• 极化表面积: 86.8 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: 2
• Log P: -1.28
• LOG S: -2.15
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6