4-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 347385
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(C(=O)N2CCN(Cc3cc(OC)ccc3)CC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C22H23N3O3/c1-28-17-6-4-5-16(13-17)15-24-9-11-25(12-10-24)22(27)20-14-23-21(26)19-8-3-2-7-18(19)20/h2-8,13-14H,9-12,15H2,1H3,(H,23,26)
• InChIKey: JTHBNQGALOJCNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-2H-isoquinolin-1-one
• 别名: 4-{[4-(3-methoxybenzyl)piperazin-1-yl]carbonyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.582354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7280806
• LogD (pH = 7.4): 1.8042413
• Log P: 1.8696479
• 摩尔折射率: 108.1765 cm^3
• 极化性: 41.101883 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.58
• LOG S: -3.3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4