dimethyl({4-[1-(5-methylpyridine-3-carbonyl)piperidin-2-yl]phenyl}methyl)amine

• ChemBase编号: 431810
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(=O)c2cc(cnc2)C)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1cncc(c1)C)C
• InChI: InChI=1S/C21H27N3O/c1-16-12-19(14-22-13-16)21(25)24-11-5-4-6-20(24)18-9-7-17(8-10-18)15-23(2)3/h7-10,12-14,20H,4-6,11,15H2,1-3H3
• InChIKey: UWFPQWXWBLALRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[1-(5-methylpyridine-3-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• IUPAC传统名: dimethyl({4-[1-(5-methylpyridine-3-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• 别名: N,N-dimethyl-1-(4-{1-[(5-methyl-3-pyridinyl)carbonyl]-2-piperidinyl}phenyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.028717225
• LogD (pH = 7.4): 1.6161121
• Log P: 3.1429904
• 摩尔折射率: 102.7816 cm^3
• 极化性: 39.159073 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.42
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4