N-(3-chloro-4-methoxyphenyl)-3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 684022
• 分子式: C19H25ClN4O3
• 平均质量: 392.8798
• 单一同位素质量: 392.16151836
• SMILES: c1(nnc(o1)C)CN1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)Cc1nnc(o1)C
• InChI: InChI=1S/C19H25ClN4O3/c1-13-22-23-19(27-13)12-24-9-3-4-14(11-24)5-8-18(25)21-15-6-7-17(26-2)16(20)10-15/h6-7,10,14H,3-5,8-9,11-12H2,1-2H3,(H,21,25)
• InChIKey: OIPKRTVSRRAASB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(3-chloro-4-methoxyphenyl)-3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.42627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11263767
• LogD (pH = 7.4): 1.5668439
• Log P: 1.7572234
• 摩尔折射率: 106.3203 cm^3
• 极化性: 39.821472 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.36
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7