1-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one

• ChemBase编号: 507052
• 分子式: C16H29N7O2
• 平均质量: 351.44716
• 单一同位素质量: 351.2382732
• SMILES: n1(nncn1)CC(=O)N1C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)Cn1ncnn1
• InChI: InChI=1S/C16H29N7O2/c1-20-3-2-4-21(6-5-20)8-14-7-15(12-24)10-22(9-14)16(25)11-23-18-13-17-19-23/h13-15,24H,2-12H2,1H3/t14-,15+/m1/s1
• InChIKey: LYFRJJRVUMOJSB-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(2H-1,2,3,4-tetrazol-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(1,2,3,4-tetrazol-2-yl)ethanone
• 别名: [(3S*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2H-tetrazol-2-ylacetyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430075
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -5.306712
• LogD (pH = 7.4): -3.801548
• Log P: -1.6193489
• 摩尔折射率: 108.3126 cm^3
• 极化性: 36.47966 Å^3
• 极化表面积: 90.62 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: 7
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.39
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 5