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

• ChemBase编号: 467448
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)Cc1sccc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)Cc1cccs1
• InChI: InChI=1S/C17H21N3OS/c21-17(13-16-3-1-12-22-16)20-9-2-8-19(10-11-20)14-15-4-6-18-7-5-15/h1,3-7,12H,2,8-11,13-14H2
• InChIKey: XWGWSEWFNGDIPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-2-(thiophen-2-yl)ethanone
• 别名: 1-(4-pyridinylmethyl)-4-(2-thienylacetyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4146483
• LogD (pH = 7.4): 1.2240725
• Log P: 1.578165
• 摩尔折射率: 89.2423 cm^3
• 极化性: 34.406998 Å^3
• 极化表面积: 36.44 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: 1.39
• LOG S: -1.39
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4