N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)cyclopent-1-ene-1-carboxamide

• ChemBase编号: 755687
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)C1=CCCC1
• Canonical SMILES: COCCN(C(=O)C1=CCCC1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C23H34N2O3/c1-27-16-15-25(23(26)20-7-3-4-8-20)17-19-11-13-24(14-12-19)18-21-9-5-6-10-22(21)28-2/h5-7,9-10,19H,3-4,8,11-18H2,1-2H3
• InChIKey: OAVZESYRDOMLMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)cyclopent-1-ene-1-carboxamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14991194
• LogD (pH = 7.4): 1.914665
• Log P: 2.9436183
• 摩尔折射率: 114.1248 cm^3
• 极化性: 44.037716 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.09
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7