dimethyl({4-[1-(6-methylpyridine-2-carbonyl)piperidin-2-yl]phenyl}methyl)amine

• ChemBase编号: 483004
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(=O)c2nc(ccc2)C)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1cccc(n1)C)C
• InChI: InChI=1S/C21H27N3O/c1-16-7-6-8-19(22-16)21(25)24-14-5-4-9-20(24)18-12-10-17(11-13-18)15-23(2)3/h6-8,10-13,20H,4-5,9,14-15H2,1-3H3
• InChIKey: PKBDGHDDKUXIPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[1-(6-methylpyridine-2-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• IUPAC传统名: dimethyl({4-[1-(6-methylpyridine-2-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• 别名: N,N-dimethyl-1-(4-{1-[(6-methyl-2-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): -0.010240892
• LogD (pH = 7.4): 1.6201013
• Log P: 3.1467893
• 摩尔折射率: 101.9599 cm^3
• 极化性: 39.164318 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: 2.34
• LOG S: -3.66
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4