3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide

• ChemBase编号: 368482
• 分子式: C19H22ClFN2OS
• 平均质量: 380.9071832
• 单一同位素质量: 380.11254023
• SMILES: s1c(ccc1CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1)Cl
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C19H22ClFN2OS/c20-18-9-8-15(25-18)13-23-11-3-4-14(12-23)7-10-19(24)22-17-6-2-1-5-16(17)21/h1-2,5-6,8-9,14H,3-4,7,10-13H2,(H,22,24)
• InChIKey: HHOVNNGBIJEGAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• IUPAC传统名: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• 别名: 3-{1-[(5-chloro-2-thienyl)methyl]-3-piperidinyl}-N-(2-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.974455
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5116248
• LogD (pH = 7.4): 4.2733436
• Log P: 4.958803
• 摩尔折射率: 101.43 cm^3
• 极化性: 38.75077 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.25
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6