N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

• ChemBase编号: 751330
• 分子式: C26H38N4O2
• 平均质量: 438.60552
• 单一同位素质量: 438.29947648
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)CN(Cc1ccncc1)C
• Canonical SMILES: CCN(C(=O)CN(Cc1ccncc1)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C26H38N4O2/c1-4-30(26(31)21-28(2)18-23-10-13-27-14-11-23)20-24-8-6-15-29(19-24)16-12-22-7-5-9-25(17-22)32-3/h5,7,9-11,13-14,17,24H,4,6,8,12,15-16,18-21H2,1-3H3
• InChIKey: KWCFBJACHCJNDP-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-[methyl(pyridin-4-ylmethyl)amino]acetamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• 别名: N~1~-ethyl-N~1~-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N~2~-methyl-N~2~-(4-pyridinylmethyl)glycinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.962255
• LogD (pH = 7.4): 0.93763375
• Log P: 2.5565977
• 摩尔折射率: 130.8937 cm^3
• 极化性: 50.78796 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -1.52
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9