1-[(5-methylthiophen-2-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 385826
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(Cc3sc(cc3)C)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccc(s1)C)N1CCCC1
• InChI: InChI=1S/C22H28N2O2S/c1-17-4-9-21(27-17)16-23-14-10-20(11-15-23)26-19-7-5-18(6-8-19)22(25)24-12-2-3-13-24/h4-9,20H,2-3,10-16H2,1H3
• InChIKey: ZZUYAGDUNGVWNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylthiophen-2-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(5-methylthiophen-2-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(5-methyl-2-thienyl)methyl]-4-[4-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8352985
• LogD (pH = 7.4): 2.5529716
• Log P: 3.8293858
• 摩尔折射率: 110.9439 cm^3
• 极化性: 42.322914 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.57
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5