methyl[(3-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methyl](2-phenylethyl)amine

• ChemBase编号: 451316
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(C(=O)N2CC3N(CC2)CCCC3)noc(c1)CN(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCN2C(C1)CCCC2)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-24(12-10-18-7-3-2-4-8-18)17-20-15-21(23-28-20)22(27)26-14-13-25-11-6-5-9-19(25)16-26/h2-4,7-8,15,19H,5-6,9-14,16-17H2,1H3
• InChIKey: IMIZNICXKZGDTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methyl](2-phenylethyl)amine
• IUPAC传统名: methyl[(3-{octahydropyrido[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methyl](2-phenylethyl)amine
• 别名: N-methyl-N-{[3-(octahydro-2H-pyrido[1,2-a]pyrazin-2-ylcarbonyl)isoxazol-5-yl]methyl}-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1282878
• LogD (pH = 7.4): 1.9747125
• Log P: 2.653419
• 摩尔折射率: 111.6499 cm^3
• 极化性: 42.361362 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.06
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6