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

• ChemBase编号: 538148
• 分子式: C20H25FN2OS
• 平均质量: 360.4887032
• 单一同位素质量: 360.16716265
• SMILES: N1(Cc2c(F)cccc2)CC(N(C(=O)CCc2cscc2)C)CCC1
• Canonical SMILES: CN(C(=O)CCc1ccsc1)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN2OS/c1-22(20(24)9-8-16-10-12-25-15-16)18-6-4-11-23(14-18)13-17-5-2-3-7-19(17)21/h2-3,5,7,10,12,15,18H,4,6,8-9,11,13-14H2,1H3
• InChIKey: URUCRFJRODHXJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8587064
• LogD (pH = 7.4): 3.4865406
• Log P: 3.8277984
• 摩尔折射率: 100.7473 cm^3
• 极化性: 38.643856 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 4.12
• LOG S: -3.44
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6