N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 348916
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(CNC(=O)CCc2cnccc2)c2ccncc2)CCOCC1
• Canonical SMILES: O=C(NCC(c1ccncc1)N1CCOCC1)CCc1cccnc1
• InChI: InChI=1S/C19H24N4O2/c24-19(4-3-16-2-1-7-21-14-16)22-15-18(17-5-8-20-9-6-17)23-10-12-25-13-11-23/h1-2,5-9,14,18H,3-4,10-13,15H2,(H,22,24)
• InChIKey: HSUUDZLZNMANLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-3-(pyridin-3-yl)propanamide
• 别名: N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.302207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09421194
• LogD (pH = 7.4): 0.6107077
• Log P: 0.6213356
• 摩尔折射率: 95.7481 cm^3
• 极化性: 37.3913 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.82
• LOG S: -0.99
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7