[(3R,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 837764
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(C(=O)N2C[C@@H](CN3CCN(CCC3)C)C[C@H](C2)CO)c([nH]cc1)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C19H32N4O2/c1-15-18(4-5-20-15)19(25)23-12-16(10-17(13-23)14-24)11-22-7-3-6-21(2)8-9-22/h4-5,16-17,20,24H,3,6-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: UCULVTFMQCTFBQ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]methanol
• 别名: {(3R*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.878139
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.726921
• LogD (pH = 7.4): -2.2158256
• Log P: -0.043422464
• 摩尔折射率: 102.2256 cm^3
• 极化性: 38.792942 Å^3
• 极化表面积: 62.81 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: 4
• 质子供体: 2
• Log P: -1.09
• LOG S: -2.12
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 4