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

• ChemBase编号: 754912
• 分子式: C18H29N3OS
• 平均质量: 335.50736
• 单一同位素质量: 335.20313356
• SMILES: c1(cc(sc1)CN1CCN(C(=O)C)CCC1)CN1CCCCC1
• Canonical SMILES: CC(=O)N1CCCN(CC1)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C18H29N3OS/c1-16(22)21-9-5-8-20(10-11-21)14-18-12-17(15-23-18)13-19-6-3-2-4-7-19/h12,15H,2-11,13-14H2,1H3
• InChIKey: FJAOVIZJOAXLGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.172274
• LogD (pH = 7.4): 0.11747355
• Log P: 1.7532605
• 摩尔折射率: 97.362 cm^3
• 极化性: 37.558228 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.1
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4