N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-methylthiophene-2-carboxamide

• ChemBase编号: 784615
• 分子式: C22H37N3O2S
• 平均质量: 407.61308
• 单一同位素质量: 407.26064844
• SMILES: C(=O)(c1c(ccs1)C)N(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1sccc1C)CC1CCCN1CC
• InChI: InChI=1S/C22H37N3O2S/c1-4-24-10-5-6-20(24)17-25(22(26)21-18(2)9-15-28-21)16-19-7-11-23(12-8-19)13-14-27-3/h9,15,19-20H,4-8,10-14,16-17H2,1-3H3
• InChIKey: YDQKWIREVYMRBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-methylthiophene-2-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8468769
• LogD (pH = 7.4): 0.58945405
• Log P: 2.9789894
• 摩尔折射率: 118.1524 cm^3
• 极化性: 45.33888 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -1.47
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7