1-(1,4-dithiepan-6-yl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 548502
• 分子式: C20H25N3OS3
• 平均质量: 419.627
• 单一同位素质量: 419.11597544
• SMILES: N1(CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)C1CSCCSC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CSCCSC1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H25N3OS3/c24-20(22-17-5-3-15(4-6-17)19-13-27-14-21-19)16-2-1-7-23(10-16)18-11-25-8-9-26-12-18/h3-6,13-14,16,18H,1-2,7-12H2,(H,22,24)
• InChIKey: NBPBGGZJYKVTKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dithiepan-6-yl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1,4-dithiepan-6-yl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(1,4-dithiepan-6-yl)-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.647342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1615328
• LogD (pH = 7.4): 1.5662677
• Log P: 3.4989674
• 摩尔折射率: 118.8253 cm^3
• 极化性: 46.695908 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.46
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4