N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)cyclopentanecarboxamide

• ChemBase编号: 337900
• 分子式: C23H36N2O
• 平均质量: 356.54474
• 单一同位素质量: 356.28276378
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)CC)C1CCCC1
• Canonical SMILES: CCN(C(=O)C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C23H36N2O/c1-3-25(23(26)22-10-6-7-11-22)18-20-12-15-24(16-13-20)17-14-21-9-5-4-8-19(21)2/h4-5,8-9,20,22H,3,6-7,10-18H2,1-2H3
• InChIKey: ZIUAAYMIQZRYHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)cyclopentanecarboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)cyclopentanecarboxamide
• 别名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1370933
• LogD (pH = 7.4): 2.5760016
• Log P: 4.456768
• 摩尔折射率: 110.287 cm^3
• 极化性: 42.788044 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.25
• LOG S: -4.16
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6