N-cyclopropyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)acetamide

• ChemBase编号: 416359
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: C1(=O)NC(CC(=O)N(C2CC2)Cc2cc(OCCN3CCCCC3)ccc2)c2c1cccc2
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C27H33N3O3/c31-26(18-25-23-9-2-3-10-24(23)27(32)28-25)30(21-11-12-21)19-20-7-6-8-22(17-20)33-16-15-29-13-4-1-5-14-29/h2-3,6-10,17,21,25H,1,4-5,11-16,18-19H2,(H,28,32)
• InChIKey: CBNKLNLOPILWNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)acetamide
• 别名: N-cyclopropyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.240816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.002681921
• LogD (pH = 7.4): 1.6544887
• Log P: 3.115339
• 摩尔折射率: 129.1056 cm^3
• 极化性: 49.75271 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.49
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9