2-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-N-(thiophen-2-ylmethyl)aniline

• ChemBase编号: 615286
• 分子式: C23H26N4OS
• 平均质量: 406.54374
• 单一同位素质量: 406.18273247
• SMILES: C(=O)(c1c(NCc2sccc2)cccc1)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1NCc1cccs1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H26N4OS/c28-23(21-8-1-2-9-22(21)25-17-20-7-4-15-29-20)27-12-5-11-26(13-14-27)18-19-6-3-10-24-16-19/h1-4,6-10,15-16,25H,5,11-14,17-18H2
• InChIKey: ICCQZTFLNWLAHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-N-(thiophen-2-ylmethyl)aniline
• IUPAC传统名: 2-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-N-(thiophen-2-ylmethyl)aniline
• 别名: (2-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]carbonyl}phenyl)(2-thienylmethyl)amine

理论计算性质

JChem

• Acid pKa: 16.659945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6379339
• LogD (pH = 7.4): 3.1873696
• Log P: 3.4452507
• 摩尔折射率: 119.9973 cm^3
• 极化性: 44.92436 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.03
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6