1-(3-methoxyphenyl)-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazin-2-one

• ChemBase编号: 691832
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)CN(C(=O)CCc2n[nH]c3c2CCCC3)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H26N4O3/c1-28-16-6-4-5-15(13-16)25-12-11-24(14-21(25)27)20(26)10-9-19-17-7-2-3-8-18(17)22-23-19/h4-6,13H,2-3,7-12,14H2,1H3,(H,22,23)
• InChIKey: IVUULCKZGKNMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.080365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5373809
• LogD (pH = 7.4): 1.5375727
• Log P: 1.5375751
• 摩尔折射率: 106.3315 cm^3
• 极化性: 40.31305 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.15
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5