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

• ChemBase编号: 665445
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)Cc1cnccc1
• Canonical SMILES: CCN(C(=O)Cc1cccnc1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C24H33N3O2/c1-3-27(24(28)16-21-8-5-12-25-17-21)19-22-9-6-13-26(18-22)14-11-20-7-4-10-23(15-20)29-2/h4-5,7-8,10,12,15,17,22H,3,6,9,11,13-14,16,18-19H2,1-2H3
• InChIKey: ODRXSVQOXDEEIN-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-3-yl)acetamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(pyridin-3-yl)acetamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45341206
• LogD (pH = 7.4): 1.2638198
• Log P: 2.7749658
• 摩尔折射率: 117.574 cm^3
• 极化性: 45.575924 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: -2.9
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7