3-{1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-3-yl}-N-cyclopropylpropanamide

• ChemBase编号: 671361
• 分子式: C22H34N2OS
• 平均质量: 374.58316
• 单一同位素质量: 374.23918472
• SMILES: s1c(ccc1CN1CC(CCC(=O)NC2CC2)CCC1)C1CCCCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C22H34N2OS/c25-22(23-19-9-10-19)13-8-17-5-4-14-24(15-17)16-20-11-12-21(26-20)18-6-2-1-3-7-18/h11-12,17-19H,1-10,13-16H2,(H,23,25)
• InChIKey: AHXBDWHZYZBKGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-3-yl}-N-cyclopropylpropanamide
• IUPAC传统名: 3-{1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-3-yl}-N-cyclopropylpropanamide
• 别名: 3-{1-[(5-cyclohexyl-2-thienyl)methyl]-3-piperidinyl}-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.738044
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5229456
• LogD (pH = 7.4): 3.0992444
• Log P: 4.741485
• 摩尔折射率: 108.9544 cm^3
• 极化性: 42.593235 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.54
• LOG S: -5.52
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7