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

• ChemBase编号: 505235
• 分子式: C18H28ClN3O2S
• 平均质量: 385.95182
• 单一同位素质量: 385.15907583
• SMILES: N1(C(=O)c2sc(cc2)Cl)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(s1)Cl
• InChI: InChI=1S/C18H28ClN3O2S/c1-20-5-2-6-21(8-7-20)10-14-9-15(13-23)12-22(11-14)18(24)16-3-4-17(19)25-16/h3-4,14-15,23H,2,5-13H2,1H3/t14-,15+/m1/s1
• InChIKey: IGZXOIFGROROOM-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3038063
• LogD (pH = 7.4): -0.76591974
• Log P: 1.3600541
• 摩尔折射率: 103.1717 cm^3
• 极化性: 39.94893 Å^3

Provided by Chembridge

• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -3.04