2-(4-{[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl}-1,2,3,6-tetrahydropyridin-1-yl)ethan-1-ol

• ChemBase编号: 697422
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: C(=O)(N1CCN(CC2=CCN(CC2)CCO)CCC1)c1sccc1
• Canonical SMILES: OCCN1CCC(=CC1)CN1CCCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C18H27N3O2S/c22-13-12-19-8-4-16(5-9-19)15-20-6-2-7-21(11-10-20)18(23)17-3-1-14-24-17/h1,3-4,14,22H,2,5-13,15H2
• InChIKey: AAQRSGNXGJLFFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl}-1,2,3,6-tetrahydropyridin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl}-3,6-dihydro-2H-pyridin-1-yl)ethanol
• 别名: 2-[4-{[4-(2-thienylcarbonyl)-1,4-diazepan-1-yl]methyl}-3,6-dihydropyridin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.927489
• LogD (pH = 7.4): -0.6616702
• Log P: 0.7167855
• 摩尔折射率: 99.9156 cm^3
• 极化性: 37.748688 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.35
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5