1-{4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 697380
• 分子式: C19H35N3O3
• 平均质量: 353.4995
• 单一同位素质量: 353.267842
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C19H35N3O3/c1-2-6-20-9-4-16(5-10-20)13-19(24)22-8-3-7-21(11-12-22)17-14-25-15-18(17)23/h16-18,23H,2-15H2,1H3/t17-,18-/m0/s1
• InChIKey: AUCKNUJTMIIPLG-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}-2-(1-propylpiperidin-4-yl)ethanone
• 别名: (3R*,4S*)-4-{4-[(1-propylpiperidin-4-yl)acetyl]-1,4-diazepan-1-yl}tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.744342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.1454206
• LogD (pH = 7.4): -2.1536105
• Log P: 0.08963246
• 摩尔折射率: 99.456 cm^3
• 极化性: 39.115982 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.1
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5