N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(thiophen-3-yl)propanamide

• ChemBase编号: 768210
• 分子式: C19H23ClN2OS
• 平均质量: 362.91672
• 单一同位素质量: 362.12196205
• SMILES: N1(CC(NC(=O)CCc2cscc2)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccc(cc1)Cl)CCc1cscc1
• InChI: InChI=1S/C19H23ClN2OS/c20-17-6-3-15(4-7-17)12-22-10-1-2-18(13-22)21-19(23)8-5-16-9-11-24-14-16/h3-4,6-7,9,11,14,18H,1-2,5,8,10,12-13H2,(H,21,23)
• InChIKey: DSZLCFXYVXCOIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(thiophen-3-yl)propanamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(thiophen-3-yl)propanamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-3-(3-thienyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.978
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3318863
• LogD (pH = 7.4): 3.8400655
• Log P: 4.065465
• 摩尔折射率: 100.439 cm^3
• 极化性: 39.009804 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: 4.3
• LOG S: -4.39
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6