1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 372583
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1nn(cn1)CCC(=O)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)CCn1cnnn1)C
• InChI: InChI=1S/C19H25N5O3/c1-14(2)27-17-7-3-5-15(11-17)19(26)16-6-4-9-23(12-16)18(25)8-10-24-13-20-21-22-24/h3,5,7,11,13-14,16H,4,6,8-10,12H2,1-2H3
• InChIKey: VAHBIEXYBJOLJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: (3-isopropoxyphenyl){1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.246946
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.307086
• LogD (pH = 7.4): 1.3070861
• Log P: 1.3070861
• 摩尔折射率: 113.6098 cm^3
• 极化性: 38.333637 Å^3
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.33
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 6