N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase编号: 635743
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NC2(CN3CCCC3)CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NC1(CCCCC1)CN1CCCC1
• InChI: InChI=1S/C20H28N6O/c27-19(18-8-6-17(7-9-18)14-26-16-21-23-24-26)22-20(10-2-1-3-11-20)15-25-12-4-5-13-25/h6-9,16H,1-5,10-15H2,(H,22,27)
• InChIKey: XBKDJORETNLJLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.201793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0267848
• LogD (pH = 7.4): 0.40080824
• Log P: 2.2989824
• 摩尔折射率: 118.5862 cm^3
• 极化性: 39.907906 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 2.55
• LOG S: -4.06
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6