N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 417369
• 分子式: C23H33N5O2S
• 平均质量: 443.60542
• 单一同位素质量: 443.23549632
• SMILES: o1c(nnc1C)SCC(=O)N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)CSc1nnc(o1)C
• InChI: InChI=1S/C23H33N5O2S/c1-18-25-26-23(30-18)31-17-22(29)28(14-19-7-5-11-24-13-19)16-20-8-6-12-27(15-20)21-9-3-2-4-10-21/h5,7,11,13,20-21H,2-4,6,8-10,12,14-17H2,1H3
• InChIKey: FTIDDXVCMQSOGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)thio]-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.661684
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4941771
• LogD (pH = 7.4): -0.53528994
• Log P: 2.0323112
• 摩尔折射率: 125.1445 cm^3
• 极化性: 47.88843 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.09
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 8