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

• ChemBase编号: 672209
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: N1(C(=O)Cn2nccn2)C[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)Cn1nccn1
• InChI: InChI=1S/C17H30N6O2/c1-20-5-2-6-21(8-7-20)10-15-9-16(14-24)12-22(11-15)17(25)13-23-18-3-4-19-23/h3-4,15-16,24H,2,5-14H2,1H3/t15-,16+/m1/s1
• InChIKey: JOFATUMMINCEMB-CVEARBPZSA-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-triazol-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-triazol-2-yl)ethanone
• 别名: [(3S*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2H-1,2,3-triazol-2-ylacetyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.437671
• LogD (pH = 7.4): -3.9325066
• Log P: -1.7503076
• 摩尔折射率: 108.9775 cm^3
• 极化性: 37.318707 Å^3
• 极化表面积: 77.73 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: -1.12
• LOG S: -2.11
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 5