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

• ChemBase编号: 776558
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(C(=O)N2C[C@@H](CN3CCN(CCC3)C)C[C@H](C2)CO)[nH]nc(c1)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C18H31N5O2/c1-14-8-17(20-19-14)18(25)23-11-15(9-16(12-23)13-24)10-22-5-3-4-21(2)6-7-22/h8,15-16,24H,3-7,9-13H2,1-2H3,(H,19,20)/t15-,16-/m1/s1
• InChIKey: KUJYVYNHEXDLIK-HZPDHXFCSA-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-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(5-methyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]methanol
• 别名: {(3R*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 10.038878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6528873
• LogD (pH = 7.4): -3.1450198
• Log P: -1.4774214
• 摩尔折射率: 100.4735 cm^3
• 极化性: 37.904823 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: -1.72
• LOG S: -1.59
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 4