1-(cyclohex-3-en-1-ylmethyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 559311
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(CC3CC=CCC3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)CC1CCC=CC1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C22H28N4OS/c1-16-24-25-22(28-16)19-8-5-9-20(14-19)23-21(27)18-10-12-26(13-11-18)15-17-6-3-2-4-7-17/h2-3,5,8-9,14,17-18H,4,6-7,10-13,15H2,1H3,(H,23,27)
• InChIKey: STKZNTYBLJTDFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(3-cyclohexen-1-ylmethyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09495591
• LogD (pH = 7.4): 0.7395192
• Log P: 3.3728247
• 摩尔折射率: 128.3824 cm^3
• 极化性: 44.2414 Å^3
• 极化表面积: 58.12 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: 3.17
• LOG S: -5.65
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5