1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-[2-(piperidin-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 665299
• 分子式: C26H33N5O3S
• 平均质量: 495.63692
• 单一同位素质量: 495.23041094
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCCN2CCCCC2)CC1)C(c1nccs1)C
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C)NCCN1CCCCC1
• InChI: InChI=1S/C26H33N5O3S/c1-18(24-28-11-17-35-24)31-25(33)20-6-5-7-21(22(20)26(31)34)30-14-8-19(9-15-30)23(32)27-10-16-29-12-3-2-4-13-29/h5-7,11,17-19H,2-4,8-10,12-16H2,1H3,(H,27,32)
• InChIKey: QNHHZCFQEUJTPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-[2-(piperidin-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl}-N-[2-(piperidin-1-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-{1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-[2-(1-piperidinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.339443
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3131786
• LogD (pH = 7.4): 1.4585862
• Log P: 2.4091942
• 摩尔折射率: 137.5439 cm^3
• 极化性: 51.577164 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -5.09
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 7