1-(4-{[(3S,5S)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 326726
• 分子式: C20H33N3O2S
• 平均质量: 379.55992
• 单一同位素质量: 379.22934831
• SMILES: c1(scc(c1)CN1C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO)C(=O)C
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H33N3O2S/c1-16(25)20-9-19(15-26-20)13-23-11-17(8-18(12-23)14-24)10-22-5-3-4-21(2)6-7-22/h9,15,17-18,24H,3-8,10-14H2,1-2H3/t17-,18+/m1/s1
• InChIKey: GPZIRHVLKYFHDL-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3S,5S)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(3S,5S)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-[4-({(3S*,5S*)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.798486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.6319914
• LogD (pH = 7.4): -1.5121586
• Log P: 0.79106534
• 摩尔折射率: 109.2807 cm^3
• 极化性: 42.250465 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -2.04
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6