N-cyclopropyl-5-methyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)thiophene-2-carboxamide

• ChemBase编号: 466125
• 分子式: C23H30N2O2S
• 平均质量: 398.5615
• 单一同位素质量: 398.20279921
• SMILES: C(=O)(c1sc(cc1)C)N(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1
• Canonical SMILES: Cc1ccc(s1)C(=O)N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C23H30N2O2S/c1-18-8-11-22(28-18)23(26)25(20-9-10-20)17-19-6-5-7-21(16-19)27-15-14-24-12-3-2-4-13-24/h5-8,11,16,20H,2-4,9-10,12-15,17H2,1H3
• InChIKey: RQHYECHUFFUHPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-methyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-methyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)thiophene-2-carboxamide
• 别名: N-cyclopropyl-5-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): 1.6133436
• LogD (pH = 7.4): 3.2705185
• Log P: 4.7313576
• 摩尔折射率: 115.3241 cm^3
• 极化性: 44.18084 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: -4.68
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8