3-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 379045
• 分子式: C24H39N3O3
• 平均质量: 417.58476
• 单一同位素质量: 417.29914212
• SMILES: c1(c(c(OCC)ccc1)O)CN1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)CCC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C24H39N3O3/c1-4-30-22-9-5-8-20(24(22)29)18-27-14-6-7-19(17-27)10-11-23(28)26(3)21-12-15-25(2)16-13-21/h5,8-9,19,21,29H,4,6-7,10-18H2,1-3H3
• InChIKey: QZIITYVXEIOVQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-[1-(3-ethoxy-2-hydroxybenzyl)-3-piperidinyl]-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 8.160658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.908809
• LogD (pH = 7.4): -0.65839416
• Log P: 1.2846047
• 摩尔折射率: 122.3411 cm^3
• 极化性: 47.559353 Å^3
• 极化表面积: 56.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.52
• 极化表面积: 56.25 Å^2