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

• ChemBase编号: 733555
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(scc(c1)CN1CCN(Cc2ncccc2)CCC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H23N3OS/c1-15(22)18-11-16(14-23-18)12-20-7-4-8-21(10-9-20)13-17-5-2-3-6-19-17/h2-3,5-6,11,14H,4,7-10,12-13H2,1H3
• InChIKey: ORLFKAZGHUDLKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -7.945566E-4
• LogD (pH = 7.4): 1.5915653
• Log P: 1.8805233
• 摩尔折射率: 94.7424 cm^3
• 极化性: 36.634388 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: 0.12
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5