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

• ChemBase编号: 459091
• 分子式: C26H32N2O2
• 平均质量: 404.54448
• 单一同位素质量: 404.24637827
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)c1cc(C#C)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1CCCC(C1)CN(C(=O)c1cccc(c1)C#C)CC
• InChI: InChI=1S/C26H32N2O2/c1-4-21-9-6-12-24(17-21)26(29)28(5-2)20-23-11-8-15-27(19-23)16-14-22-10-7-13-25(18-22)30-3/h1,6-7,9-10,12-13,17-18,23H,5,8,11,14-16,19-20H2,2-3H3
• InChIKey: ZHKYQELUXPSWBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-ethynyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: N-ethyl-3-ethynyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)benzamide
• 别名: N-ethyl-3-ethynyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0285757
• LogD (pH = 7.4): 2.674769
• Log P: 4.163308
• 摩尔折射率: 120.8518 cm^3
• 极化性: 47.0029 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.07
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7