(2-{3-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenoxy}ethyl)dimethylamine

• ChemBase编号: 422032
• 分子式: C22H37N3O
• 平均质量: 359.54868
• 单一同位素质量: 359.29366282
• SMILES: N1(CCN(Cc2cc(OCCN(C)C)ccc2)CCC1)C1CCCCC1
• Canonical SMILES: CN(CCOc1cccc(c1)CN1CCCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C22H37N3O/c1-23(2)16-17-26-22-11-6-8-20(18-22)19-24-12-7-13-25(15-14-24)21-9-4-3-5-10-21/h6,8,11,18,21H,3-5,7,9-10,12-17,19H2,1-2H3
• InChIKey: RCUZLKDDBJYNPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{3-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenoxy}ethyl)dimethylamine
• IUPAC传统名: (2-{3-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenoxy}ethyl)dimethylamine
• 别名: (2-{3-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenoxy}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.205364
• LogD (pH = 7.4): -0.6947261
• Log P: 3.4819658
• 摩尔折射率: 111.0127 cm^3
• 极化性: 43.630745 Å^3
• 极化表面积: 18.95 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: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.8
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7