methyl({[3-({1-[4-(morpholin-4-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl})(2-phenylethyl)amine

• ChemBase编号: 321798
• 分子式: C32H39N3O3
• 平均质量: 513.67036
• 单一同位素质量: 513.29914212
• SMILES: C(=O)(N1CCC(Oc2cc(CN(CCc3ccccc3)C)ccc2)CC1)c1ccc(N2CCOCC2)cc1
• Canonical SMILES: CN(Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(cc1)N1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C32H39N3O3/c1-33(17-14-26-6-3-2-4-7-26)25-27-8-5-9-31(24-27)38-30-15-18-35(19-16-30)32(36)28-10-12-29(13-11-28)34-20-22-37-23-21-34/h2-13,24,30H,14-23,25H2,1H3
• InChIKey: GVDKSSYSZNFFAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-({1-[4-(morpholin-4-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl})(2-phenylethyl)amine
• IUPAC传统名: methyl({[3-({1-[4-(morpholin-4-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl})(2-phenylethyl)amine
• 别名: N-methyl-N-[3-({1-[4-(4-morpholinyl)benzoyl]-4-piperidinyl}oxy)benzyl]-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4551983
• LogD (pH = 7.4): 2.9071467
• Log P: 4.767524
• 摩尔折射率: 154.3274 cm^3
• 极化性: 58.797443 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.6
• LOG S: -5.65
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 9