N-(pyridin-3-ylmethyl)-3-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 436166
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1([nH]nc2c1CCCC2)C(=O)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C22H29N5O2/c28-20(24-15-17-4-3-11-23-14-17)8-7-16-9-12-27(13-10-16)22(29)21-18-5-1-2-6-19(18)25-26-21/h3-4,11,14,16H,1-2,5-10,12-13,15H2,(H,24,28)(H,25,26)
• InChIKey: GSOXKRWZKFHVEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-3-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-3-[1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-pyridinylmethyl)-3-[1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• 极化性: 42.21606 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.335854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3787665
• LogD (pH = 7.4): 1.4503443
• Log P: 1.4514085
• 摩尔折射率: 112.2857 cm^3

Provided by Chembridge

• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -4.95