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

• ChemBase编号: 639944
• 分子式: C22H40N4O3
• 平均质量: 408.578
• 单一同位素质量: 408.31004116
• SMILES: N1(C(=O)CCN2OCCCC2)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C22H40N4O3/c1-2-24-12-5-6-20(24)18-23-21(27)8-7-19-9-14-25(15-10-19)22(28)11-16-26-13-3-4-17-29-26/h19-20H,2-18H2,1H3,(H,23,27)
• InChIKey: TWKYWSMDUUBHKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.962844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5857785
• LogD (pH = 7.4): -0.92523825
• Log P: 0.5284688
• 摩尔折射率: 115.1367 cm^3
• 极化性: 45.23049 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -1.57
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8