3-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase编号: 827990
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(Cc2cc(C(=O)C)ccc2)CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C21H33N3O2/c1-17(25)20-6-4-5-19(15-20)16-24-12-9-18(10-13-24)7-8-21(26)22-11-14-23(2)3/h4-6,15,18H,7-14,16H2,1-3H3,(H,22,26)
• InChIKey: AGFIEVCQJZJFAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC传统名: 3-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-N-[2-(dimethylamino)ethyl]propanamide
• 别名: 3-[1-(3-acetylbenzyl)-4-piperidinyl]-N-[2-(dimethylamino)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.729152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8222814
• LogD (pH = 7.4): -0.3024657
• Log P: 1.6139488
• 摩尔折射率: 107.2995 cm^3
• 极化性: 41.53784 Å^3
• 极化表面积: 52.65 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: 2.0
• LOG S: -1.9
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8