1-[3-(3-chlorophenyl)phenyl]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-amine

• ChemBase编号: 329600
• 分子式: C21H23ClN4O
• 平均质量: 382.88652
• 单一同位素质量: 382.15603906
• SMILES: n1nc(oc1CNC1CCN(c2cc(c3cc(Cl)ccc3)ccc2)CC1)C
• Canonical SMILES: Clc1cccc(c1)c1cccc(c1)N1CCC(CC1)NCc1nnc(o1)C
• InChI: InChI=1S/C21H23ClN4O/c1-15-24-25-21(27-15)14-23-19-8-10-26(11-9-19)20-7-3-5-17(13-20)16-4-2-6-18(22)12-16/h2-7,12-13,19,23H,8-11,14H2,1H3
• InChIKey: FWNDSFOBCYOGPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-chlorophenyl)phenyl]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-[3-(3-chlorophenyl)phenyl]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-amine
• 别名: 1-(3'-chloro-3-biphenylyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1127009
• LogD (pH = 7.4): 2.646276
• Log P: 2.8784618
• 摩尔折射率: 109.8899 cm^3
• 极化性: 42.584587 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.45
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5