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

• ChemBase编号: 683936
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: N1(c2c(cncc2)C)CCN(Cc2scc(C#CCO)c2)CCC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H23N3OS/c1-16-13-20-6-5-19(16)22-8-3-7-21(9-10-22)14-18-12-17(15-24-18)4-2-11-23/h5-6,12-13,15,23H,3,7-11,14H2,1H3
• InChIKey: CMBQNAPQLBAKBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2234774
• LogD (pH = 7.4): 0.5888594
• Log P: 2.6279666
• 摩尔折射率: 98.2367 cm^3
• 极化性: 37.452915 Å^3
• 极化表面积: 39.6 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.94
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5