(2R,5R)-N-(2-methoxy-6-methylphenyl)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazine-1-carboxamide

• ChemBase编号: 744412
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)Nc2c(OC)cccc2C)C[C@H](N(C[C@H]1C)CC=C)C
• Canonical SMILES: C=CCN1C[C@@H](C)N(C[C@H]1C)C(=O)Nc1c(C)cccc1OC
• InChI: InChI=1S/C18H27N3O2/c1-6-10-20-11-15(4)21(12-14(20)3)18(22)19-17-13(2)8-7-9-16(17)23-5/h6-9,14-15H,1,10-12H2,2-5H3,(H,19,22)/t14-,15-/m1/s1
• InChIKey: CTCMLDKWKOCEDP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5R)-N-(2-methoxy-6-methylphenyl)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazine-1-carboxamide
• IUPAC传统名: (2R,5R)-N-(2-methoxy-6-methylphenyl)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazine-1-carboxamide
• 别名: (2R*,5R*)-4-allyl-N-(2-methoxy-6-methylphenyl)-2,5-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.960478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3563284
• LogD (pH = 7.4): 2.8657293
• Log P: 3.0920324
• 摩尔折射率: 94.9459 cm^3
• 极化性: 35.91562 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.02
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4