N-(oxolan-2-ylmethyl)-3-[1-(3,3,5,5-tetramethylcyclohexyl)piperidin-4-yl]propanamide

• ChemBase编号: 495977
• 分子式: C23H42N2O2
• 平均质量: 378.59178
• 单一同位素质量: 378.32462859
• SMILES: N1(C2CC(CC(C2)(C)C)(C)C)CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C1CC(C)(C)CC(C1)(C)C
• InChI: InChI=1S/C23H42N2O2/c1-22(2)14-19(15-23(3,4)17-22)25-11-9-18(10-12-25)7-8-21(26)24-16-20-6-5-13-27-20/h18-20H,5-17H2,1-4H3,(H,24,26)
• InChIKey: FOFYHAIHKZIDMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-3-[1-(3,3,5,5-tetramethylcyclohexyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-3-[1-(3,3,5,5-tetramethylcyclohexyl)piperidin-4-yl]propanamide
• 别名: N-(tetrahydro-2-furanylmethyl)-3-[1-(3,3,5,5-tetramethylcyclohexyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.862909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20623957
• LogD (pH = 7.4): 0.36535102
• Log P: 3.7051756
• 摩尔折射率: 111.5813 cm^3
• 极化性: 44.334858 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 4.99
• LOG S: -4.76
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6