1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}-3-phenylprop-2-yn-1-one

• ChemBase编号: 398764
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C(#Cc1ccccc1)C(=O)N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCC(CC1)C(=O)N1CCOCC1)C#Cc1ccccc1
• InChI: InChI=1S/C24H31N3O3/c28-23(7-6-20-4-2-1-3-5-20)26-14-10-22(11-15-26)25-12-8-21(9-13-25)24(29)27-16-18-30-19-17-27/h1-5,21-22H,8-19H2
• InChIKey: VHDJBMTWKPCJKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}-3-phenylprop-2-yn-1-one
• IUPAC传统名: 1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}-3-phenylprop-2-yn-1-one
• 别名: 4-(4-morpholinylcarbonyl)-1'-(3-phenyl-2-propynoyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9110571
• LogD (pH = 7.4): -0.34194288
• Log P: 1.3144392
• 摩尔折射率: 114.587 cm^3
• 极化性: 44.82013 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -2.71
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4