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

• ChemBase编号: 359551
• 分子式: C21H35N3O2S
• 平均质量: 393.5865
• 单一同位素质量: 393.24499838
• SMILES: N(C(=O)c1sccc1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cccs1)CC1CCCN1CC
• InChI: InChI=1S/C21H35N3O2S/c1-3-23-10-4-6-19(23)17-24(21(25)20-7-5-15-27-20)16-18-8-11-22(12-9-18)13-14-26-2/h5,7,15,18-19H,3-4,6,8-14,16-17H2,1-2H3
• InChIKey: XHKVZLGXOQMDBG-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}thiophene-2-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}thiophene-2-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.289517
• LogD (pH = 7.4): 0.1492881
• Log P: 2.465568
• 摩尔折射率: 113.1112 cm^3
• 极化性: 43.582157 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: 2.77
• LOG S: -0.96
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7