N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-3-(piperidin-1-yl)propanamide

• ChemBase编号: 762463
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(CNC(=O)CCN2CCCCC2)c2ccncc2)CCOCC1
• Canonical SMILES: O=C(NCC(c1ccncc1)N1CCOCC1)CCN1CCCCC1
• InChI: InChI=1S/C19H30N4O2/c24-19(6-11-22-9-2-1-3-10-22)21-16-18(17-4-7-20-8-5-17)23-12-14-25-15-13-23/h4-5,7-8,18H,1-3,6,9-16H2,(H,21,24)
• InChIKey: ZEIXDJXUFAWZHI-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-(piperidin-1-yl)propanamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-3-(piperidin-1-yl)propanamide
• 别名: N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-3-piperidin-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.669549
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2670777
• LogD (pH = 7.4): -1.5151229
• Log P: 0.5389769
• 摩尔折射率: 98.8525 cm^3
• 极化性: 38.702866 Å^3
• 极化表面积: 57.7 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: -0.03
• LOG S: -1.71
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7