N-methyl-1-(6-methylpyridine-3-carbonyl)-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 458881
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(=O)c2cnc(cc2)C)CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1ccc(nc1)C)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-17-10-11-19(15-22-17)21(25)24-13-6-9-20(16-24)23(2)14-12-18-7-4-3-5-8-18/h3-5,7-8,10-11,15,20H,6,9,12-14,16H2,1-2H3
• InChIKey: CYYXHBYDTKKRQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(6-methylpyridine-3-carbonyl)-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: N-methyl-1-(6-methylpyridine-3-carbonyl)-N-(2-phenylethyl)piperidin-3-amine
• 别名: N-methyl-1-[(6-methyl-3-pyridinyl)carbonyl]-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.53488886
• LogD (pH = 7.4): 1.0980462
• Log P: 2.6822793
• 摩尔折射率: 101.9623 cm^3
• 极化性: 39.08883 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.18
• LOG S: -3.41
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5