3-[1-(cyclohexylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 695309
• 分子式: C20H36N2O2
• 平均质量: 336.51204
• 单一同位素质量: 336.2776784
• SMILES: N1(CC2CCCCC2)CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)CC1CCCCC1
• InChI: InChI=1S/C20H36N2O2/c23-20(21-15-19-7-4-14-24-19)9-8-17-10-12-22(13-11-17)16-18-5-2-1-3-6-18/h17-19H,1-16H2,(H,21,23)
• InChIKey: VHYKAEDZTZYMNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohexylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(cyclohexylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-[1-(cyclohexylmethyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.82079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.64275235
• LogD (pH = 7.4): -0.13239512
• Log P: 2.846056
• 摩尔折射率: 98.2647 cm^3
• 极化性: 38.80571 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.57
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7