1-{3-[4-(cycloheptylamino)piperidin-1-yl]phenyl}-3-methylimidazolidin-2-one

• ChemBase编号: 328848
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: C1(=O)N(c2cc(N3CCC(NC4CCCCCC4)CC3)ccc2)CCN1C
• Canonical SMILES: O=C1N(C)CCN1c1cccc(c1)N1CCC(CC1)NC1CCCCCC1
• InChI: InChI=1S/C22H34N4O/c1-24-15-16-26(22(24)27)21-10-6-9-20(17-21)25-13-11-19(12-14-25)23-18-7-4-2-3-5-8-18/h6,9-10,17-19,23H,2-5,7-8,11-16H2,1H3
• InChIKey: LXKSTZAACVMBDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(cycloheptylamino)piperidin-1-yl]phenyl}-3-methylimidazolidin-2-one
• IUPAC传统名: 1-{3-[4-(cycloheptylamino)piperidin-1-yl]phenyl}-3-methylimidazolidin-2-one
• 别名: 1-{3-[4-(cycloheptylamino)piperidin-1-yl]phenyl}-3-methylimidazolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22777049
• LogD (pH = 7.4): -0.010770398
• Log P: 3.0129452
• 摩尔折射率: 110.7382 cm^3
• 极化性: 42.607044 Å^3
• 极化表面积: 38.82 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: 2
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.74
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5