1-{2-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 528684
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(C(=O)N2CCN(C(=O)c3c(OC)cccc3)CC2)CCC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCCC1C(=O)N1CCN(CC1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C20H27N3O4/c1-3-18(24)23-10-6-8-16(23)20(26)22-13-11-21(12-14-22)19(25)15-7-4-5-9-17(15)27-2/h4-5,7,9,16H,3,6,8,10-14H2,1-2H3
• InChIKey: MIKMUSAYDCDWJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 1-{2-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]pyrrolidin-1-yl}propan-1-one
• 别名: 1-(2-methoxybenzoyl)-4-(1-propionylprolyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6242632
• LogD (pH = 7.4): 0.62426335
• Log P: 0.62426335
• 摩尔折射率: 101.3277 cm^3
• 极化性: 38.777443 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.28
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4