N-({1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

• ChemBase编号: 649786
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(C(=O)CCn2nnnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2)CCn1cnnn1
• InChI: InChI=1S/C19H23N7O2/c27-18(7-9-26-13-21-23-24-26)25-8-3-4-14(12-25)11-20-19(28)17-10-15-5-1-2-6-16(15)22-17/h1-2,5-6,10,13-14,22H,3-4,7-9,11-12H2,(H,20,28)
• InChIKey: JKGFMBGACUUEDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-({1-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• 别名: N-({1-[3-(1H-tetrazol-1-yl)propanoyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3706875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.11323632
• LogD (pH = 7.4): 0.11323262
• Log P: 0.113236696
• 摩尔折射率: 117.1135 cm^3
• 极化性: 40.097134 Å^3
• 极化表面积: 108.8 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: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.3
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 6