N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 779152
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)C1CN(C(=O)CC1)CCc1ncccc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C22H29N5O2/c1-26(15-20-18-7-2-3-8-19(18)24-25-20)22(29)16-9-10-21(28)27(14-16)13-11-17-6-4-5-12-23-17/h4-6,12,16H,2-3,7-11,13-15H2,1H3,(H,24,25)
• InChIKey: PGRFLGCOAJRCKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-3-carboxamide
• 别名: N-methyl-6-oxo-1-[2-(2-pyridinyl)ethyl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2153741
• LogD (pH = 7.4): 1.2588732
• Log P: 1.2594591
• 摩尔折射率: 111.3815 cm^3
• 极化性: 42.422504 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -3.93
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6