2-(cyclohex-1-en-1-yl)-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 817065
• 分子式: C25H38N2O2
• 平均质量: 398.58142
• 单一同位素质量: 398.29332847
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)CC1=CCCCC1
• Canonical SMILES: CCN(C(=O)CC1=CCCCC1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C25H38N2O2/c1-3-27(25(28)18-21-9-5-4-6-10-21)20-23-12-8-15-26(19-23)16-14-22-11-7-13-24(17-22)29-2/h7,9,11,13,17,23H,3-6,8,10,12,14-16,18-20H2,1-2H3
• InChIKey: CXTNGAFCSFIWBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9074779
• LogD (pH = 7.4): 2.5448234
• Log P: 4.0548224
• 摩尔折射率: 121.6363 cm^3
• 极化性: 46.971954 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7