1-(morpholin-4-yl)-3-{1-[(4-phenylphenyl)methyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 377357
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: N1(C(=O)CCC2CN(Cc3ccc(c4ccccc4)cc3)CCC2)CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H32N2O2/c28-25(27-15-17-29-18-16-27)13-10-21-5-4-14-26(19-21)20-22-8-11-24(12-9-22)23-6-2-1-3-7-23/h1-3,6-9,11-12,21H,4-5,10,13-20H2
• InChIKey: WKBGJVYWMXXPEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-{1-[(4-phenylphenyl)methyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-3-{1-[(4-phenylphenyl)methyl]piperidin-3-yl}propan-1-one
• 别名: 4-{3-[1-(4-biphenylylmethyl)-3-piperidinyl]propanoyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46904474
• LogD (pH = 7.4): 1.9431527
• Log P: 3.7680116
• 摩尔折射率: 117.908 cm^3
• 极化性: 47.239086 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.07
• LOG S: -3.44
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6