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

• ChemBase编号: 738729
• 分子式: C21H35N3O2S
• 平均质量: 393.5865
• 单一同位素质量: 393.24499838
• SMILES: C(=O)(N(CC1N(CCC1)CC)CC1CCN(CC1)CCOC)c1cscc1
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cscc1)CC1CCCN1CC
• InChI: InChI=1S/C21H35N3O2S/c1-3-23-9-4-5-20(23)16-24(21(25)19-8-14-27-17-19)15-18-6-10-22(11-7-18)12-13-26-2/h8,14,17-18,20H,3-7,9-13,15-16H2,1-2H3
• InChIKey: AEJARCLUBZFASQ-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-3-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}thiophene-3-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6550274
• LogD (pH = 7.4): -0.24055277
• Log P: 2.3331287
• 摩尔折射率: 113.3271 cm^3
• 极化性: 43.576614 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: -1.5
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7