N-cyclopropyl-3-{1-[4-methyl-4-(methylsulfanyl)pentan-2-yl]piperidin-4-yl}propanamide

• ChemBase编号: 509469
• 分子式: C18H34N2OS
• 平均质量: 326.54036
• 单一同位素质量: 326.23918472
• SMILES: N1(C(CC(SC)(C)C)C)CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: CSC(CC(N1CCC(CC1)CCC(=O)NC1CC1)C)(C)C
• InChI: InChI=1S/C18H34N2OS/c1-14(13-18(2,3)22-4)20-11-9-15(10-12-20)5-8-17(21)19-16-6-7-16/h14-16H,5-13H2,1-4H3,(H,19,21)
• InChIKey: GVZYVPFTHBQUPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[4-methyl-4-(methylsulfanyl)pentan-2-yl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[4-methyl-4-(methylsulfanyl)pentan-2-yl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[1,3-dimethyl-3-(methylthio)butyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.04804
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.791915
• LogD (pH = 7.4): -0.20191531
• Log P: 2.6931553
• 摩尔折射率: 96.8877 cm^3
• 极化性: 38.227253 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.49
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7