1-methyl-4-[(3,8,8-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)methyl]piperazine

• ChemBase编号: 183676
• 分子式: C19H34N2
• 平均质量: 290.48666
• 单一同位素质量: 290.2721991
• SMILES: C12=C(CC(C(C1)CN1CCN(CC1)C)C)CCCC2(C)C
• Canonical SMILES: CN1CCN(CC1)CC1CC2=C(CC1C)CCCC2(C)C
• InChI: InChI=1S/C19H34N2/c1-15-12-16-6-5-7-19(2,3)18(16)13-17(15)14-21-10-8-20(4)9-11-21/h15,17H,5-14H2,1-4H3
• InChIKey: DNZOJJXQVWDKTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(3,8,8-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)methyl]piperazine
• IUPAC传统名: 1-methyl-4-[(3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)methyl]piperazine

登记号

• PubChem SID: 164239586
• PubChem CID: 574983

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.24816948
• LogD (pH = 7.4): 1.6773407
• Log P: 3.57587
• 摩尔折射率: 92.4359 cm^3
• 极化性: 36.40889 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Rare Derivatives of Natural Compounds