N-cyclopropyl-3-{1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 403656
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: N1(C(=O)CSc2ccccc2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C19H26N2O2S/c22-18(20-16-9-10-16)11-8-15-5-4-12-21(13-15)19(23)14-24-17-6-2-1-3-7-17/h1-3,6-7,15-16H,4-5,8-14H2,(H,20,22)
• InChIKey: UQKFVTWNLMKQJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[2-(phenylsulfanyl)acetyl]piperidin-3-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[(phenylthio)acetyl]-3-piperidinyl}propanamide

理论计算性质

Provided by Chembridge

• LOG S: -4.02
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 1
• Log P: 1.7

JChem

• 摩尔折射率: 98.0758 cm^3
• 极化性: 38.272305 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.622539
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0750542
• LogD (pH = 7.4): 2.0750544
• Log P: 2.0750544