1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 826618
• 分子式: C16H28N6O3
• 平均质量: 352.43192
• 单一同位素质量: 352.22228879
• SMILES: N1(C(=O)CCCn2nnnc2)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C16H28N6O3/c23-12-15-8-14(9-20-4-6-25-7-5-20)10-21(11-15)16(24)2-1-3-22-13-17-18-19-22/h13-15,23H,1-12H2/t14-,15+/m1/s1
• InChIKey: QOKMQQJTSJZRDP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: {(3S*,5R*)-5-(4-morpholinylmethyl)-1-[4-(1H-tetrazol-1-yl)butanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.4982705
• LogD (pH = 7.4): -1.9663545
• Log P: -1.7229074
• 摩尔折射率: 106.2355 cm^3
• 极化性: 35.689526 Å^3
• 极化表面积: 96.61 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: 1
• Log P: -1.6
• LOG S: -1.71
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 7