N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 852942
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: c1(C(=O)N(C2CCN(CC2)C)CCOC)sc(cc1)C1NCCC1
• Canonical SMILES: COCCN(C(=O)c1ccc(s1)C1CCCN1)C1CCN(CC1)C
• InChI: InChI=1S/C18H29N3O2S/c1-20-10-7-14(8-11-20)21(12-13-23-2)18(22)17-6-5-16(24-17)15-4-3-9-19-15/h5-6,14-15,19H,3-4,7-13H2,1-2H3
• InChIKey: PWNZAYPLKLLBHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-(2-methoxyethyl)-N-(1-methyl-4-piperidinyl)-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.613897
• LogD (pH = 7.4): -1.703516
• Log P: 1.320303
• 摩尔折射率: 98.5576 cm^3
• 极化性: 38.06312 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.09
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6