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

• ChemBase编号: 335093
• 分子式: C19H31N3O4
• 平均质量: 365.46714
• 单一同位素质量: 365.23145649
• SMILES: N1(C(=O)c2oc(cc2)OC)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)c1ccc(o1)OC
• InChI: InChI=1S/C19H31N3O4/c1-20-6-3-7-21(9-8-20)11-15-10-16(14-23)13-22(12-15)19(24)17-4-5-18(25-2)26-17/h4-5,15-16,23H,3,6-14H2,1-2H3/t15-,16+/m1/s1
• InChIKey: KYKSYRYSNLHWBO-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.991272
• LogD (pH = 7.4): -2.449034
• Log P: -0.33100152
• 摩尔折射率: 100.4245 cm^3
• 极化性: 38.737946 Å^3
• 极化表面积: 69.39 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: 0.6
• LOG S: -3.13
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 5