N-({1-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 507240
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C21H25N5O2/c1-15(27)22-12-16-5-4-9-26(13-16)21(28)19-11-18(23-24-19)14-25-10-8-17-6-2-3-7-20(17)25/h2-3,6-8,10-11,16H,4-5,9,12-14H2,1H3,(H,22,27)(H,23,24)
• InChIKey: PNZWUCFESBPPAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[5-(indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}methyl)acetamide
• 别名: N-[(1-{[5-(1H-indol-1-ylmethyl)-1H-pyrazol-3-yl]carbonyl}piperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.5728245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4603276
• LogD (pH = 7.4): 1.4575306
• Log P: 1.4603667
• 摩尔折射率: 108.2633 cm^3
• 极化性: 41.743706 Å^3
• 极化表面积: 83.02 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: 2
• Log P: -0.18
• LOG S: -3.12
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 5