2-methoxy-1-(4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 690874
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: c1(cc(sc1)CN1CCN(C(=O)COC)CCC1)CN1CCCCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C19H31N3O2S/c1-24-15-19(23)22-9-5-8-21(10-11-22)14-18-12-17(16-25-18)13-20-6-3-2-4-7-20/h12,16H,2-11,13-15H2,1H3
• InChIKey: GPGLSBNBHAMMRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-(methoxyacetyl)-4-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1836517
• LogD (pH = 7.4): 0.029327603
• Log P: 1.579139
• 摩尔折射率: 103.8154 cm^3
• 极化性: 40.096504 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.19
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6