1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one

• ChemBase编号: 375330
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCN3CCN(CCC3)C)CC2)O)c(ccs1)C
• Canonical SMILES: CN1CCCN(CC1)CCC(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C19H31N3O2S/c1-15-6-13-25-19(15)16-4-10-22(14-17(16)23)18(24)5-9-21-8-3-7-20(2)11-12-21/h6,13,16-17,23H,3-5,7-12,14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: UDPDHRKQYAINFI-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
• 别名: (3S*,4R*)-1-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.362318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5386229
• LogD (pH = 7.4): -1.00687
• Log P: 1.1531965
• 摩尔折射率: 103.3596 cm^3
• 极化性: 39.945286 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.91
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4