N-methyl-3-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 541819
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nc(no1)CN1CC(N(CCc2ccccc2)C)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C19H27N5O2/c1-20-18(25)19-21-17(22-26-19)14-24-11-6-9-16(13-24)23(2)12-10-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3,(H,20,25)
• InChIKey: PRLPYTKGVSABHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: N-methyl-3-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• 别名: N-methyl-3-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}methyl)-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.6159315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4797475
• LogD (pH = 7.4): -0.1772753
• Log P: 1.9363366
• 摩尔折射率: 102.7777 cm^3
• 极化性: 38.546364 Å^3
• 极化表面积: 74.5 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: 1.91
• LOG S: -3.44
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7