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

• ChemBase编号: 657709
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: N1(C(CNC(=O)CCC2CCN(Cc3c(OCC)cccc3)CC2)CCC1)CC
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)CCC(=O)NCC1CCCN1CC
• InChI: InChI=1S/C24H39N3O2/c1-3-27-15-7-9-22(27)18-25-24(28)12-11-20-13-16-26(17-14-20)19-21-8-5-6-10-23(21)29-4-2/h5-6,8,10,20,22H,3-4,7,9,11-19H2,1-2H3,(H,25,28)
• InChIKey: QHTQUOUYQCDFEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.964703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0715582
• LogD (pH = 7.4): 0.2892283
• Log P: 3.0778105
• 摩尔折射率: 120.0683 cm^3
• 极化性: 46.965008 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 4.01
• LOG S: -3.04
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7