4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-N-[2-(piperidin-1-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 524829
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(c2cc(C(=O)NCCN3CCCCC3)ncc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(c1nccc(c1)N1C[C@@H]2[C@H](C1)CC=CC2)NCCN1CCCCC1
• InChI: InChI=1S/C21H30N4O/c26-21(23-10-13-24-11-4-1-5-12-24)20-14-19(8-9-22-20)25-15-17-6-2-3-7-18(17)16-25/h2-3,8-9,14,17-18H,1,4-7,10-13,15-16H2,(H,23,26)/t17-,18+
• InChIKey: MYXWTWYTQNXZDW-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-N-[2-(piperidin-1-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: 4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-N-[2-(piperidin-1-yl)ethyl]pyridine-2-carboxamide
• 别名: 4-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-N-[2-(1-piperidinyl)ethyl]-2-pyridinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.568705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17150724
• LogD (pH = 7.4): 1.6345344
• Log P: 2.3920274
• 摩尔折射率: 107.0945 cm^3
• 极化性: 40.12599 Å^3
• 极化表面积: 48.47 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.41
• 极化表面积: 48.47 Å^2