4-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-N-methylpyridin-2-amine

• ChemBase编号: 368839
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)c2cc(ncc2)NC)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C21H28N4O/c1-22-20-14-18(11-12-23-20)21(26)25-13-5-4-6-19(25)17-9-7-16(8-10-17)15-24(2)3/h7-12,14,19H,4-6,13,15H2,1-3H3,(H,22,23)
• InChIKey: NZUNYCQQKWTBLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-N-methylpyridin-2-amine
• IUPAC传统名: 4-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-N-methylpyridin-2-amine
• 别名: 4-[(2-{4-[(dimethylamino)methyl]phenyl}-1-piperidinyl)carbonyl]-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5464585
• LogD (pH = 7.4): 1.1689068
• Log P: 2.6968045
• 摩尔折射率: 108.2477 cm^3
• 极化性: 40.367428 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.65
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5