N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-2-(thiophen-3-yl)acetamide

• ChemBase编号: 822517
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: N1(CC(NC(=O)Cc2cscc2)CCC1)Cc1ncccc1
• Canonical SMILES: O=C(Cc1cscc1)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C17H21N3OS/c21-17(10-14-6-9-22-13-14)19-16-5-3-8-20(12-16)11-15-4-1-2-7-18-15/h1-2,4,6-7,9,13,16H,3,5,8,10-12H2,(H,19,21)
• InChIKey: RUONIYIQWCUWLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-2-(thiophen-3-yl)acetamide
• 别名: N-[1-(2-pyridinylmethyl)-3-piperidinyl]-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.298977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59473646
• LogD (pH = 7.4): 1.7899675
• Log P: 1.8806511
• 摩尔折射率: 88.3541 cm^3
• 极化性: 34.40594 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: 1.72
• LOG S: -2.9
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5