N-(oxolan-2-ylmethyl)-3-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl}propanamide

• ChemBase编号: 512411
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: N1(C(=O)CSc2ncccn2)CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)CSc1ncccn1
• InChI: InChI=1S/C19H28N4O3S/c24-17(22-13-16-3-1-12-26-16)5-4-15-6-10-23(11-7-15)18(25)14-27-19-20-8-2-9-21-19/h2,8-9,15-16H,1,3-7,10-14H2,(H,22,24)
• InChIKey: AVHSFBFZLYXCFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-3-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl}propanamide
• 别名: 3-{1-[(2-pyrimidinylthio)acetyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.6363535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7053363
• LogD (pH = 7.4): 0.7054
• Log P: 0.7054008
• 摩尔折射率: 105.8066 cm^3
• 极化性: 40.928417 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -3.57
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8