3-(pyrrolidin-1-ylmethyl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-ol

• ChemBase编号: 696513
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CC(CN3CCCC3)(O)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H26N6O2/c26-18(17-6-4-16(5-7-17)12-25-15-20-21-22-25)24-11-3-8-19(27,14-24)13-23-9-1-2-10-23/h4-7,15,27H,1-3,8-14H2
• InChIKey: WNWLGNMEIIINAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrrolidin-1-ylmethyl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-ol
• IUPAC传统名: 3-(pyrrolidin-1-ylmethyl)-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-ol
• 别名: 3-(pyrrolidin-1-ylmethyl)-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.021595
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8304818
• LogD (pH = 7.4): -1.4097337
• Log P: 0.49885046
• 摩尔折射率: 115.9722 cm^3
• 极化性: 38.71008 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.29
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5