1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-4-propyl-1,4-diazepan-5-one

• ChemBase编号: 729897
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: C1(=O)N(CCN(Cc2sc(cc2)CN2CCCCC2)CC1)CCC
• Canonical SMILES: CCCN1CCN(CCC1=O)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C19H31N3OS/c1-2-9-22-14-13-21(12-8-19(22)23)16-18-7-6-17(24-18)15-20-10-4-3-5-11-20/h6-7H,2-5,8-16H2,1H3
• InChIKey: VMZOKEHKXQWPOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-4-propyl-1,4-diazepan-5-one
• IUPAC传统名: 1-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-4-propyl-1,4-diazepan-5-one
• 别名: 1-{[5-(1-piperidinylmethyl)-2-thienyl]methyl}-4-propyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5694742
• LogD (pH = 7.4): 0.7469919
• Log P: 2.8149374
• 摩尔折射率: 101.6626 cm^3
• 极化性: 39.40265 Å^3
• 极化表面积: 26.79 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: 3.71
• LOG S: -0.78
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4