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

• ChemBase编号: 677771
• 分子式: C24H39N3O3
• 平均质量: 417.58476
• 单一同位素质量: 417.29914212
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)CN1CCC(CC1)O
• Canonical SMILES: CCN(C(=O)CN1CCC(CC1)O)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C24H39N3O3/c1-3-27(24(29)19-26-14-10-22(28)11-15-26)18-21-7-5-12-25(17-21)13-9-20-6-4-8-23(16-20)30-2/h4,6,8,16,21-22,28H,3,5,7,9-15,17-19H2,1-2H3
• InChIKey: BAHRBXSYQLNTBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-hydroxypiperidin-1-yl)-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: N-ethyl-2-(4-hydroxypiperidin-1-yl)-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• 别名: N-ethyl-2-(4-hydroxy-1-piperidinyl)-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.179248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.619095
• LogD (pH = 7.4): -0.4154149
• Log P: 1.3678565
• 摩尔折射率: 122.1623 cm^3
• 极化性: 47.499123 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -1.93
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7