1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 823153
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3cscc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1cscc1
• InChI: InChI=1S/C20H29N3O2S/c24-19(21-12-15-7-11-26-14-15)17-2-1-8-23(13-17)18-5-9-22(10-6-18)20(25)16-3-4-16/h7,11,14,16-18H,1-6,8-10,12-13H2,(H,21,24)
• InChIKey: DJMCUKRGNNHPMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.429307
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0112252
• LogD (pH = 7.4): -0.72741115
• Log P: 1.3743328
• 摩尔折射率: 103.7748 cm^3
• 极化性: 40.210163 Å^3
• 极化表面积: 52.65 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: 0.47
• LOG S: -3.02
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5