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

• ChemBase编号: 531234
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: N1(C(=O)CCC2CCN(Cc3ccc(c4ccccc4)cc3)CC2)CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H32N2O2/c28-25(27-16-18-29-19-17-27)11-8-21-12-14-26(15-13-21)20-22-6-9-24(10-7-22)23-4-2-1-3-5-23/h1-7,9-10,21H,8,11-20H2
• InChIKey: ZNCWGEXNEWCGKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.31054965
• LogD (pH = 7.4): 1.6124189
• Log P: 3.6900578
• 摩尔折射率: 117.985 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