N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 848099
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(C(=O)N(C2CCN(CC2)C)Cc2cnccc2)sc(cc1)C1NCCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1ccc(s1)C1CCCN1)Cc1cccnc1
• InChI: InChI=1S/C21H28N4OS/c1-24-12-8-17(9-13-24)25(15-16-4-2-10-22-14-16)21(26)20-7-6-19(27-20)18-5-3-11-23-18/h2,4,6-7,10,14,17-18,23H,3,5,8-9,11-13,15H2,1H3
• InChIKey: LARWEEVGOWFEHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-(1-methyl-4-piperidinyl)-N-(3-pyridinylmethyl)-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): -4.109925
• LogD (pH = 7.4): -1.1344162
• Log P: 1.8740792
• 摩尔折射率: 109.9698 cm^3
• 极化性: 42.37126 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: 0.92
• LOG S: -1.49
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5