N-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 444225
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: C(=O)(c1sccc1)NCC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C17H21N3OS/c21-17(16-7-4-10-22-16)19-11-14-5-3-9-20(12-14)13-15-6-1-2-8-18-15/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,19,21)
• InChIKey: GZICJVIIPIUEBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-{[1-(2-pyridinylmethyl)-3-piperidinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.156063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.101484746
• LogD (pH = 7.4): 1.7320769
• Log P: 2.0776796
• 摩尔折射率: 89.0268 cm^3
• 极化性: 34.20968 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.45
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5