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

• ChemBase编号: 313658
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: C(=O)(N1CCN(Cc2sccc2)CCC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H27N3O2S/c1-15(22)20-9-5-16(6-10-20)18(23)21-8-3-7-19(11-12-21)14-17-4-2-13-24-17/h2,4,13,16H,3,5-12,14H2,1H3
• InChIKey: BMKRUVJPVBOAKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7059667
• LogD (pH = 7.4): 0.045913555
• Log P: 0.6750178
• 摩尔折射率: 96.6748 cm^3
• 极化性: 37.260384 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.75
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3