N-(pyridin-3-ylmethyl)-3-{1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}propanamide

• ChemBase编号: 715837
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccsc1
• InChI: InChI=1S/C22H25N5O2S/c28-21(24-14-17-2-1-8-23-13-17)4-3-16-5-9-27(10-6-16)22(29)20-12-19(25-26-20)18-7-11-30-15-18/h1-2,7-8,11-13,15-16H,3-6,9-10,14H2,(H,24,28)(H,25,26)
• InChIKey: VJHGSQFYCILJDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-3-{1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-3-{1-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}propanamide
• 别名: N-(3-pyridinylmethyl)-3-(1-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.241735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.866127
• LogD (pH = 7.4): 1.9316868
• Log P: 1.938756
• 摩尔折射率: 117.0973 cm^3
• 极化性: 45.335453 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -5.62
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7