N-(1-methylpiperidin-4-yl)-5-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 497029
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: s1c(C2N(Cc3ncccc3)CCC2)ccc1C(=O)NC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)NC(=O)c1ccc(s1)C1CCCN1Cc1ccccn1
• InChI: InChI=1S/C21H28N4OS/c1-24-13-9-16(10-14-24)23-21(26)20-8-7-19(27-20)18-6-4-12-25(18)15-17-5-2-3-11-22-17/h2-3,5,7-8,11,16,18H,4,6,9-10,12-15H2,1H3,(H,23,26)
• InChIKey: AEQXROKLJVGBPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.063224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0739229
• LogD (pH = 7.4): 0.9058278
• Log P: 2.114923
• 摩尔折射率: 109.8456 cm^3
• 极化性: 42.37218 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -1.97
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5