2-(2,3-dihydro-1H-isoindol-2-yl)-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 549402
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(Cc2c(C1)cccc2)CC(=O)NCC1CCN(CC1)C(C)C
• Canonical SMILES: O=C(CN1Cc2c(C1)cccc2)NCC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H29N3O/c1-15(2)22-9-7-16(8-10-22)11-20-19(23)14-21-12-17-5-3-4-6-18(17)13-21/h3-6,15-16H,7-14H2,1-2H3,(H,20,23)
• InChIKey: VLEWLZSDOPDGLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-isoindol-2-yl)-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(1,3-dihydroisoindol-2-yl)-N-[(1-isopropylpiperidin-4-yl)methyl]acetamide
• 别名: 2-(1,3-dihydro-2H-isoindol-2-yl)-N-[(1-isopropylpiperidin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.875302
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.461723
• LogD (pH = 7.4): -0.4668946
• Log P: 1.8213764
• 摩尔折射率: 95.3953 cm^3
• 极化性: 37.080246 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.89
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5