1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 738996
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2CC(CC3CC3)(CO)CCC2)cc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cc1ccc(cc1)n1cnnn1)CC1CC1
• InChI: InChI=1S/C19H25N5O2/c25-13-19(11-16-2-3-16)8-1-9-23(12-19)18(26)10-15-4-6-17(7-5-15)24-14-20-21-22-24/h4-7,14,16,25H,1-3,8-13H2
• InChIKey: CDLUDKHDHQIOFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• 别名: (3-(cyclopropylmethyl)-1-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.069979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3138269
• LogD (pH = 7.4): 1.3138272
• Log P: 1.3138272
• 摩尔折射率: 100.6509 cm^3
• 极化性: 38.13123 Å^3
• 极化表面积: 84.14 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: 1.54
• LOG S: -3.11
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6