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

• ChemBase编号: 631751
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N(Cc1nccs1)C
• Canonical SMILES: O=C(N(Cc1nccs1)C)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H30N4O2S/c1-22(14-18-21-8-12-27-18)19(25)16-3-2-9-24(13-16)17-6-10-23(11-7-17)20(26)15-4-5-15/h8,12,15-17H,2-7,9-11,13-14H2,1H3
• InChIKey: MKEHDYMZPSNPET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8226361
• LogD (pH = 7.4): -1.4996217
• Log P: 0.54952615
• 摩尔折射率: 106.1011 cm^3
• 极化性: 41.193718 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 1.29
• LOG S: -3.15
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5