1-(4-{[cyclopropyl(pyridin-4-ylmethyl)amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 846379
• 分子式: C16H18N2OS
• 平均质量: 286.39192
• 单一同位素质量: 286.11398421
• SMILES: c1(scc(c1)CN(C1CC1)Cc1ccncc1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN(C1CC1)Cc1ccncc1
• InChI: InChI=1S/C16H18N2OS/c1-12(19)16-8-14(11-20-16)10-18(15-2-3-15)9-13-4-6-17-7-5-13/h4-8,11,15H,2-3,9-10H2,1H3
• InChIKey: FHZAARRLGUDWDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[cyclopropyl(pyridin-4-ylmethyl)amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[cyclopropyl(pyridin-4-ylmethyl)amino]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[cyclopropyl(pyridin-4-ylmethyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.91374
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1289064
• LogD (pH = 7.4): 2.2779655
• Log P: 2.3575368
• 摩尔折射率: 81.5603 cm^3
• 极化性: 31.422373 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 1.76
• LOG S: -0.48
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6