1-methyl-3-[3-(4-{[(1R)-1-phenylethyl]amino}piperidin-1-yl)phenyl]imidazolidin-2-one

• ChemBase编号: 486596
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C1(=O)N(c2cc(N3CCC(N[C@@H](c4ccccc4)C)CC3)ccc2)CCN1C
• Canonical SMILES: O=C1N(C)CCN1c1cccc(c1)N1CCC(CC1)N[C@@H](c1ccccc1)C
• InChI: InChI=1S/C23H30N4O/c1-18(19-7-4-3-5-8-19)24-20-11-13-26(14-12-20)21-9-6-10-22(17-21)27-16-15-25(2)23(27)28/h3-10,17-18,20,24H,11-16H2,1-2H3/t18-/m1/s1
• InChIKey: QJIZFPGENPQJFR-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[3-(4-{[(1R)-1-phenylethyl]amino}piperidin-1-yl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-methyl-3-[3-(4-{[(1R)-1-phenylethyl]amino}piperidin-1-yl)phenyl]imidazolidin-2-one
• 别名: 1-methyl-3-[3-(4-{[(1R)-1-phenylethyl]amino}piperidin-1-yl)phenyl]imidazolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3005325
• LogD (pH = 7.4): 0.53479594
• Log P: 2.910154
• 摩尔折射率: 114.1544 cm^3
• 极化性: 43.729435 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.58
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5