1-(cyclohex-3-en-1-ylmethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 484487
• 分子式: C22H27N3OS
• 平均质量: 381.53428
• 单一同位素质量: 381.1874835
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(CC2CC=CCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC1CCC=CC1)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C22H27N3OS/c26-22(24-20-8-4-7-19(13-20)21-15-27-16-23-21)18-9-11-25(12-10-18)14-17-5-2-1-3-6-17/h1-2,4,7-8,13,15-18H,3,5-6,9-12,14H2,(H,24,26)
• InChIKey: HCCVZGBVYBUKAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7910185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6737058
• LogD (pH = 7.4): 1.5054182
• Log P: 4.1418123
• 摩尔折射率: 113.4815 cm^3
• 极化性: 44.031376 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.34
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5