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

• ChemBase编号: 614331
• 分子式: C20H25N3OS3
• 平均质量: 419.627
• 单一同位素质量: 419.11597544
• SMILES: N1(C2CSCCSC2)CCC(C(=O)Nc2cc(c3ncsc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CSCCSC1)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C20H25N3OS3/c24-20(22-17-3-1-2-16(10-17)19-13-27-14-21-19)15-4-6-23(7-5-15)18-11-25-8-9-26-12-18/h1-3,10,13-15,18H,4-9,11-12H2,(H,22,24)
• InChIKey: WOGRDZMSOIKJMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.790936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0679922
• LogD (pH = 7.4): 1.5776085
• Log P: 3.34306
• 摩尔折射率: 118.9793 cm^3
• 极化性: 46.697502 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: 2.79
• LOG S: -5.42
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4