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

• ChemBase编号: 494256
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: N1(C(=O)NCC1)c1cc(N2CCC(NC3CCN(CC3)CCC)CC2)ccc1
• Canonical SMILES: CCCN1CCC(CC1)NC1CCN(CC1)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C22H35N5O/c1-2-11-25-12-6-18(7-13-25)24-19-8-14-26(15-9-19)20-4-3-5-21(17-20)27-16-10-23-22(27)28/h3-5,17-19,24H,2,6-16H2,1H3,(H,23,28)
• InChIKey: KTJKAFRGHZQVLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.110852
• LogD (pH = 7.4): -2.086301
• Log P: 1.4515663
• 摩尔折射率: 114.95 cm^3
• 极化性: 44.132843 Å^3
• 极化表面积: 50.85 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: 3
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.13
• 极化表面积: 50.85 Å^2
• 可自由旋转的化学键: 6