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

• ChemBase编号: 737027
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C(=O)(Cc1ncccc1)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)Cc1ccccn1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C24H33N3O2/c1-3-27(24(28)17-22-10-4-5-13-25-22)19-21-9-7-14-26(18-21)15-12-20-8-6-11-23(16-20)29-2/h4-6,8,10-11,13,16,21H,3,7,9,12,14-15,17-19H2,1-2H3
• InChIKey: YJJQXYCDSBYGIP-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)-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(pyridin-2-yl)acetamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-2-(2-pyridinyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.013763085
• LogD (pH = 7.4): 1.6504625
• Log P: 3.1608162
• 摩尔折射率: 117.202 cm^3
• 极化性: 45.576626 Å^3
• 极化表面积: 45.67 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: 2.52
• LOG S: -3.21
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7