[(3-{[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase编号: 345051
• 分子式: C30H38N4O4
• 平均质量: 518.64712
• 单一同位素质量: 518.28930572
• SMILES: n1c(oc(n1)CN(Cc1cc(OC2CCN(C(=O)C3CC(OCC3)(C)C)CC2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C30H38N4O4/c1-30(2)19-24(14-17-36-30)29(35)34-15-12-25(13-16-34)37-26-11-7-8-22(18-26)20-33(3)21-27-31-32-28(38-27)23-9-5-4-6-10-23/h4-11,18,24-25H,12-17,19-21H2,1-3H3
• InChIKey: FVVMOKBJACGCMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: [(3-{[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: 1-[3-({1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5134857
• LogD (pH = 7.4): 2.8119586
• Log P: 2.9326787
• 摩尔折射率: 158.5607 cm^3
• 极化性: 57.41668 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.0
• LOG S: -4.89
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 8