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

• ChemBase编号: 488309
• 分子式: C24H38N2O2
• 平均质量: 386.57072
• 单一同位素质量: 386.29332847
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)CC1CCCC1
• Canonical SMILES: CCN(C(=O)CC1CCCC1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C24H38N2O2/c1-3-26(24(27)17-20-8-4-5-9-20)19-22-11-7-14-25(18-22)15-13-21-10-6-12-23(16-21)28-2/h6,10,12,16,20,22H,3-5,7-9,11,13-15,17-19H2,1-2H3
• InChIKey: LHDBKRWWGHMFQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-cyclopentyl-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• 别名: 2-cyclopentyl-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): 0.86848843
• LogD (pH = 7.4): 2.5058343
• Log P: 4.0158334
• 摩尔折射率: 116.1853 cm^3
• 极化性: 45.365074 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: 4.34
• LOG S: -3.98
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7