1-{4-[6-hydroxy-4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 859406
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: N1(C2CCN(C(=O)C)CC2)CC(CN(Cc2cscc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C1CCN(CC1)C(=O)C)Cc1cscc1
• InChI: InChI=1S/C17H27N3O2S/c1-14(21)19-5-2-16(3-6-19)20-8-7-18(11-17(22)12-20)10-15-4-9-23-13-15/h4,9,13,16-17,22H,2-3,5-8,10-12H2,1H3
• InChIKey: BYWOFGUBGRFLGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[6-hydroxy-4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[6-hydroxy-4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]piperidin-1-yl}ethanone
• 别名: 1-(1-acetylpiperidin-4-yl)-4-(3-thienylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.515108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.108328
• LogD (pH = 7.4): -1.4503543
• Log P: 0.16556963
• 摩尔折射率: 93.4414 cm^3
• 极化性: 36.347965 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.13
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3