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

• ChemBase编号: 531741
• 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(NCC(=O)N(C)C)cc1
• Canonical SMILES: O=C(N(C)C)CNc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C19H29N5O3/c1-22(2)18(25)14-21-17-4-3-15(13-20-17)19(26)24-7-5-16(6-8-24)23-9-11-27-12-10-23/h3-4,13,16H,5-12,14H2,1-2H3,(H,20,21)
• InChIKey: FTHQNGWOVNRIJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.054413
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9448729
• LogD (pH = 7.4): -1.2558557
• Log P: -0.95250005
• 摩尔折射率: 105.506 cm^3
• 极化性: 39.34705 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.28
• LOG S: -2.15
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5