N-(oxolan-2-ylmethyl)-1-(propan-2-yl)-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 563700
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: N(C(=O)C1CCN(CC1)C(C)C)(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H30N2O2S/c1-15(2)20-8-5-17(6-9-20)19(22)21(12-16-7-11-24-14-16)13-18-4-3-10-23-18/h7,11,14-15,17-18H,3-6,8-10,12-13H2,1-2H3
• InChIKey: JTMAQTFFZGVMQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-1-(propan-2-yl)-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1-isopropyl-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7347192
• LogD (pH = 7.4): 0.67419225
• Log P: 2.6005766
• 摩尔折射率: 99.1261 cm^3
• 极化性: 38.569214 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.82
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6