N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 548159
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: c1(CN2CCC(CCC(=O)NCC3N(CCC3)CC)CC2)c(ccc(c1)OC)O
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C23H37N3O3/c1-3-26-12-4-5-20(26)16-24-23(28)9-6-18-10-13-25(14-11-18)17-19-15-21(29-2)7-8-22(19)27/h7-8,15,18,20,27H,3-6,9-14,16-17H2,1-2H3,(H,24,28)
• InChIKey: WZNQRXCOYCJZEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl}propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-[1-(2-hydroxy-5-methoxybenzyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.430739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.016285
• LogD (pH = 7.4): -0.93342656
• Log P: 1.3696021
• 摩尔折射率: 117.3006 cm^3
• 极化性: 45.714718 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 3.07
• LOG S: -2.29
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7