(cyclohex-3-en-1-ylmethyl)({3-[(dimethylamino)methyl]phenyl}methyl)methylamine

• ChemBase编号: 633050
• 分子式: C18H28N2
• 平均质量: 272.42832
• 单一同位素质量: 272.22524891
• SMILES: N(Cc1cc(CN(C)C)ccc1)(CC1CC=CCC1)C
• Canonical SMILES: CN(Cc1cccc(c1)CN(C)C)CC1CCC=CC1
• InChI: InChI=1S/C18H28N2/c1-19(2)13-17-10-7-11-18(12-17)15-20(3)14-16-8-5-4-6-9-16/h4-5,7,10-12,16H,6,8-9,13-15H2,1-3H3
• InChIKey: FYRUQZAWVNWCRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohex-3-en-1-ylmethyl)({3-[(dimethylamino)methyl]phenyl}methyl)methylamine
• IUPAC传统名: (cyclohex-3-en-1-ylmethyl)({3-[(dimethylamino)methyl]phenyl}methyl)methylamine
• 别名: (cyclohex-3-en-1-ylmethyl){3-[(dimethylamino)methyl]benzyl}methylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.919513
• LogD (pH = 7.4): -0.18530434
• Log P: 3.608401
• 摩尔折射率: 90.005 cm^3
• 极化性: 34.599518 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.95
• LOG S: -3.55
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6