1-methyl-3-[3-(4-{[3-(1H-pyrazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]imidazolidin-2-one

• ChemBase编号: 489386
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: C1(=O)N(c2cc(N3CCC(CC3)NCCCn3nccc3)ccc2)CCN1C
• Canonical SMILES: O=C1N(C)CCN1c1cccc(c1)N1CCC(CC1)NCCCn1cccn1
• InChI: InChI=1S/C21H30N6O/c1-24-15-16-27(21(24)28)20-6-2-5-19(17-20)25-13-7-18(8-14-25)22-9-3-11-26-12-4-10-23-26/h2,4-6,10,12,17-18,22H,3,7-9,11,13-16H2,1H3
• InChIKey: OMQVURFXOUTYCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[3-(4-{[3-(1H-pyrazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-methyl-3-[3-(4-{[3-(pyrazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]imidazolidin-2-one
• 别名: 1-methyl-3-[3-(4-{[3-(1H-pyrazol-1-yl)propyl]amino}-1-piperidinyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1766136
• LogD (pH = 7.4): -1.7548946
• Log P: 1.0586467
• 摩尔折射率: 122.9808 cm^3
• 极化性: 42.288307 Å^3
• 极化表面积: 56.64 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: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.19
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 7