N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)cyclopent-1-ene-1-carboxamide

• ChemBase编号: 546145
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)C1=CCCC1
• Canonical SMILES: CCN(C(=O)C1=CCCC1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H34N2O2/c1-3-25(23(26)21-10-4-5-11-21)18-20-9-7-14-24(17-20)15-13-19-8-6-12-22(16-19)27-2/h6,8,10,12,16,20H,3-5,7,9,11,13-15,17-18H2,1-2H3
• InChIKey: YYLNXJMTAMAATL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)cyclopent-1-ene-1-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.51494664
• LogD (pH = 7.4): 2.1408305
• Log P: 3.6776197
• 摩尔折射率: 112.4861 cm^3
• 极化性: 43.282467 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.13
• LOG S: -3.81
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6