1-[(3-methylthiophen-2-yl)methyl]-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 607049
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: C(=O)(c1c(OC2CCN(Cc3c(ccs3)C)CC2)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1sccc1C)N1CCCC1
• InChI: InChI=1S/C22H28N2O2S/c1-17-10-15-27-21(17)16-23-13-8-18(9-14-23)26-20-7-3-2-6-19(20)22(25)24-11-4-5-12-24/h2-3,6-7,10,15,18H,4-5,8-9,11-14,16H2,1H3
• InChIKey: QSXFWOPEPOEWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylthiophen-2-yl)methyl]-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(3-methylthiophen-2-yl)methyl]-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(3-methyl-2-thienyl)methyl]-4-[2-(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): 0.6199845
• LogD (pH = 7.4): 2.3009157
• Log P: 3.6969464
• 摩尔折射率: 110.9288 cm^3
• 极化性: 42.322105 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: 3.4
• LOG S: -4.35
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5