3-(5-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 709952
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(scc(C#CCO)c1)CN1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H23N3OS/c23-12-1-3-18-13-19(24-16-18)15-22-9-2-8-21(10-11-22)14-17-4-6-20-7-5-17/h4-7,13,16,23H,2,8-12,14-15H2
• InChIKey: FHYHVOBQHVRPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1588792
• LogD (pH = 7.4): 0.58832806
• Log P: 1.9478981
• 摩尔折射率: 97.3096 cm^3
• 极化性: 37.917507 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -0.44
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6