N-[(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 472015
• 分子式: C23H30N2O2S
• 平均质量: 398.5615
• 单一同位素质量: 398.20279921
• SMILES: C(=O)(c1sccc1)NCC1CN(Cc2cc(OC3CCCC3)ccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C23H30N2O2S/c26-23(22-11-5-13-28-22)24-15-19-7-4-12-25(17-19)16-18-6-3-10-21(14-18)27-20-8-1-2-9-20/h3,5-6,10-11,13-14,19-20H,1-2,4,7-9,12,15-17H2,(H,24,26)
• InChIKey: QJEWDVFNQUEAJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-[(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• 别名: N-({1-[3-(cyclopentyloxy)benzyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.156063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5509399
• LogD (pH = 7.4): 3.3052566
• Log P: 4.410911
• 摩尔折射率: 114.5823 cm^3
• 极化性: 44.261265 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.55
• LOG S: -5.48
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7