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

• ChemBase编号: 355786
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: N1(C(=O)CSc2ncccc2)CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C20H29N3O3S/c24-18(22-14-17-4-3-13-26-17)7-6-16-8-11-23(12-9-16)20(25)15-27-19-5-1-2-10-21-19/h1-2,5,10,16-17H,3-4,6-9,11-15H2,(H,22,24)
• InChIKey: HSQWFIWGBHSMKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.664236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3240628
• LogD (pH = 7.4): 1.3268743
• Log P: 1.3269103
• 摩尔折射率: 107.3529 cm^3
• 极化性: 41.781094 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.98
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8