N-[2-(dimethylamino)ethyl]-3-[1-(1-methoxypropan-2-yl)piperidin-4-yl]propanamide

• ChemBase编号: 696539
• 分子式: C16H33N3O2
• 平均质量: 299.45212
• 单一同位素质量: 299.25727731
• SMILES: N1(CCC(CC1)CCC(=O)NCCN(C)C)C(COC)C
• Canonical SMILES: COCC(N1CCC(CC1)CCC(=O)NCCN(C)C)C
• InChI: InChI=1S/C16H33N3O2/c1-14(13-21-4)19-10-7-15(8-11-19)5-6-16(20)17-9-12-18(2)3/h14-15H,5-13H2,1-4H3,(H,17,20)
• InChIKey: QSMLXBKGGVTXMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-[1-(1-methoxypropan-2-yl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-[1-(1-methoxypropan-2-yl)piperidin-4-yl]propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-[1-(2-methoxy-1-methylethyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.185019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.5849004
• LogD (pH = 7.4): -2.5938632
• Log P: 0.70142776
• 摩尔折射率: 87.7464 cm^3
• 极化性: 34.422592 Å^3
• 极化表面积: 44.81 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: 1.12
• LOG S: -0.7
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7