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

• ChemBase编号: 849647
• 分子式: C23H30N2O2S
• 平均质量: 398.5615
• 单一同位素质量: 398.20279921
• SMILES: C(=O)(c1c(ccs1)C)N(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1
• Canonical SMILES: Cc1ccsc1C(=O)N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C23H30N2O2S/c1-18-10-15-28-22(18)23(26)25(20-8-9-20)17-19-6-5-7-21(16-19)27-14-13-24-11-3-2-4-12-24/h5-7,10,15-16,20H,2-4,8-9,11-14,17H2,1H3
• InChIKey: JKIIKBLCYRITMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4809042
• LogD (pH = 7.4): 3.1380792
• Log P: 4.598918
• 摩尔折射率: 115.309 cm^3
• 极化性: 44.17709 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.69
• LOG S: -4.45
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8