4-[1-(propan-2-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)morpholine-2-carboxamide

• ChemBase编号: 671446
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C1(C(=O)NCc2ncccc2)CN(C2CCN(CC2)C(C)C)CCO1
• Canonical SMILES: O=C(C1OCCN(C1)C1CCN(CC1)C(C)C)NCc1ccccn1
• InChI: InChI=1S/C19H30N4O2/c1-15(2)22-9-6-17(7-10-22)23-11-12-25-18(14-23)19(24)21-13-16-5-3-4-8-20-16/h3-5,8,15,17-18H,6-7,9-14H2,1-2H3,(H,21,24)
• InChIKey: MOBXIPNHDZIGNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(propan-2-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)morpholine-2-carboxamide
• IUPAC传统名: 4-(1-isopropylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)morpholine-2-carboxamide
• 别名: 4-(1-isopropyl-4-piperidinyl)-N-(2-pyridinylmethyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.131923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4820201
• LogD (pH = 7.4): -1.7536988
• Log P: 0.46680376
• 摩尔折射率: 98.1634 cm^3
• 极化性: 38.704586 Å^3
• 极化表面积: 57.7 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: 0.44
• LOG S: -0.8
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5