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

• ChemBase编号: 397851
• 分子式: C23H30N2O2S
• 平均质量: 398.5615
• 单一同位素质量: 398.20279921
• SMILES: C(=O)(c1sccc1)NCC1CN(Cc2c(OC3CCCC3)cccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C23H30N2O2S/c26-23(22-12-6-14-28-22)24-15-18-7-5-13-25(16-18)17-19-8-1-4-11-21(19)27-20-9-2-3-10-20/h1,4,6,8,11-12,14,18,20H,2-3,5,7,9-10,13,15-17H2,(H,24,26)
• InChIKey: RRGOWGZHYBVEPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-[(1-{[2-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• 别名: N-({1-[2-(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): 1.7562369
• LogD (pH = 7.4): 3.5302682
• Log P: 4.410911
• 摩尔折射率: 114.5823 cm^3
• 极化性: 44.261475 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: -5.52
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7