[(3S,5R)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 855986
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1c(N2C[C@@H](CN3CCN(CCC3)C)C[C@@H](C2)CO)noc1C1CC1
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)c1noc(n1)C1CC1
• InChI: InChI=1S/C18H31N5O2/c1-21-5-2-6-22(8-7-21)10-14-9-15(13-24)12-23(11-14)18-19-17(25-20-18)16-3-4-16/h14-16,24H,2-13H2,1H3/t14-,15+/m1/s1
• InChIKey: SRGZSVFNUBPYDM-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430062
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8971848
• LogD (pH = 7.4): -1.3335582
• Log P: 0.7468563
• 摩尔折射率: 100.2759 cm^3
• 极化性: 37.46124 Å^3
• 极化表面积: 68.87 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: -1.22
• LOG S: 0.3
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 5