3-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 554997
• 分子式: C23H36N2O4
• 平均质量: 404.54294
• 单一同位素质量: 404.26750764
• SMILES: N1(Cc2cc(c(cc2)OC)OCC)CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC(CC1)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C23H36N2O4/c1-3-28-22-15-19(6-8-21(22)27-2)17-25-12-10-18(11-13-25)7-9-23(26)24-16-20-5-4-14-29-20/h6,8,15,18,20H,3-5,7,9-14,16-17H2,1-2H3,(H,24,26)
• InChIKey: MKJAOLBREUBGKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-[1-(3-ethoxy-4-methoxybenzyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.7974825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4369984
• LogD (pH = 7.4): 1.2998224
• Log P: 2.4977112
• 摩尔折射率: 114.8073 cm^3
• 极化性: 44.955105 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.57
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7