N3-[2-(phenylsulfanyl)ethyl]-N3-(prop-2-en-1-yl)piperidine-1,3-dicarboxamide

• ChemBase编号: 650530
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: N1(C(=O)N)CC(C(=O)N(CC=C)CCSc2ccccc2)CCC1
• Canonical SMILES: C=CCN(C(=O)C1CCCN(C1)C(=O)N)CCSc1ccccc1
• InChI: InChI=1S/C18H25N3O2S/c1-2-10-20(12-13-24-16-8-4-3-5-9-16)17(22)15-7-6-11-21(14-15)18(19)23/h2-5,8-9,15H,1,6-7,10-14H2,(H2,19,23)
• InChIKey: NTNSOYXXKWLUHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(phenylsulfanyl)ethyl]-N3-(prop-2-en-1-yl)piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[2-(phenylsulfanyl)ethyl]-N3-(prop-2-en-1-yl)piperidine-1,3-dicarboxamide
• 别名: N~3~-allyl-N~3~-[2-(phenylthio)ethyl]piperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.858031
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8544477
• LogD (pH = 7.4): 1.8544483
• Log P: 1.8544483
• 摩尔折射率: 98.9933 cm^3
• 极化性: 38.053833 Å^3
• 极化表面积: 66.64 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: 2
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.63
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 7