1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 561166
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3nc(cs3)C)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1scc(n1)C
• InChI: InChI=1S/C20H30N4O2S/c1-14-13-27-18(22-14)11-21-19(25)16-3-2-8-24(12-16)17-6-9-23(10-7-17)20(26)15-4-5-15/h13,15-17H,2-12H2,1H3,(H,21,25)
• InChIKey: MXLLVIANIVJCJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.497352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9053755
• LogD (pH = 7.4): -1.5575646
• Log P: 0.45722023
• 摩尔折射率: 105.7959 cm^3
• 极化性: 41.111656 Å^3
• 极化表面积: 65.54 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: 1.44
• LOG S: -3.28
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5