N-[(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidin-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 360547
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: C(=O)(c1occc1)NCC1CN(Cc2cc(c(cc2)OC)COCC)CCC1
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C22H30N2O4/c1-3-27-16-19-12-17(8-9-20(19)26-2)14-24-10-4-6-18(15-24)13-23-22(25)21-7-5-11-28-21/h5,7-9,11-12,18H,3-4,6,10,13-16H2,1-2H3,(H,23,25)
• InChIKey: SESWEXVPAWIQID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidin-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidin-3-yl)methyl]furan-2-carboxamide
• 别名: N-({1-[3-(ethoxymethyl)-4-methoxybenzyl]-3-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.025767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26059905
• LogD (pH = 7.4): 1.5122541
• Log P: 2.436159
• 摩尔折射率: 109.9858 cm^3
• 极化性: 42.044178 Å^3
• 极化表面积: 63.94 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: 2.73
• LOG S: -4.06
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6