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

• ChemBase编号: 481880
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: N(C(=O)C1CCN(CC1)C1CCOCC1)(C1CC1)Cc1cscc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cscc1)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H28N2O2S/c22-19(21(18-1-2-18)13-15-7-12-24-14-15)16-3-8-20(9-4-16)17-5-10-23-11-6-17/h7,12,14,16-18H,1-6,8-11,13H2
• InChIKey: SWIMEKXZWSRRMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(oxan-4-yl)-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(oxan-4-yl)-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide
• 别名: N-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-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): -1.5689247
• LogD (pH = 7.4): -0.34834626
• Log P: 1.8353553
• 摩尔折射率: 97.3907 cm^3
• 极化性: 37.84409 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.52
• LOG S: -4.75
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5