[(3S,5R)-1-(1H-indazole-3-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 569540
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(n[nH]c2c1cccc2)C(=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)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C21H31N5O2/c1-24-7-4-8-25(10-9-24)12-16-11-17(15-27)14-26(13-16)21(28)20-18-5-2-3-6-19(18)22-23-20/h2-3,5-6,16-17,27H,4,7-15H2,1H3,(H,22,23)/t16-,17+/m1/s1
• InChIKey: XQEFDIBFBBFWEM-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(1H-indazole-3-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(1H-indazole-3-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-(1H-indazol-3-ylcarbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 10.282742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2752366
• LogD (pH = 7.4): -1.7344497
• Log P: 0.053521235
• 摩尔折射率: 111.9602 cm^3
• 极化性: 43.64192 Å^3
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.54
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 4