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

• ChemBase编号: 542779
• 分子式: C23H30N2O2S
• 平均质量: 398.5615
• 单一同位素质量: 398.20279921
• SMILES: C(=O)(N1CCCCC1)c1ccc(OC2CCN(Cc3sc(cc3)C)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccc(s1)C)N1CCCCC1
• InChI: InChI=1S/C23H30N2O2S/c1-18-5-10-22(28-18)17-24-15-11-21(12-16-24)27-20-8-6-19(7-9-20)23(26)25-13-3-2-4-14-25/h5-10,21H,2-4,11-17H2,1H3
• InChIKey: DWKRUHRFAZYQDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.279867
• LogD (pH = 7.4): 2.9975402
• Log P: 4.2739544
• 摩尔折射率: 115.5449 cm^3
• 极化性: 44.164246 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: 4.01
• LOG S: -4.91
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5