3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 447488
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C(=O)CC2=CCCCC2)CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C21H34N2O3/c24-20(22-16-19-7-4-14-26-19)9-8-17-10-12-23(13-11-17)21(25)15-18-5-2-1-3-6-18/h5,17,19H,1-4,6-16H2,(H,22,24)
• InChIKey: NLPWNAOFWXKEDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.755406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8551906
• LogD (pH = 7.4): 1.8551912
• Log P: 1.8551913
• 摩尔折射率: 103.4182 cm^3
• 极化性: 40.0914 Å^3
• 极化表面积: 58.64 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: 1.94
• LOG S: -4.32
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7