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

• ChemBase编号: 604264
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCC2CN(CCC2)C)ccc1)c1sccc1
• Canonical SMILES: CN1CCCC(C1)COc1cccc(c1)CN(C(=O)c1cccs1)C1CC1
• InChI: InChI=1S/C22H28N2O2S/c1-23-11-3-6-18(14-23)16-26-20-7-2-5-17(13-20)15-24(19-9-10-19)22(25)21-8-4-12-27-21/h2,4-5,7-8,12-13,18-19H,3,6,9-11,14-16H2,1H3
• InChIKey: DGUFNJYHQORVIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.55098164
• LogD (pH = 7.4): 2.150295
• Log P: 3.7454495
• 摩尔折射率: 110.277 cm^3
• 极化性: 42.419785 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.54
• LOG S: -4.2
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7