ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 816448
• 分子式: C24H35N3O
• 平均质量: 381.5542
• 单一同位素质量: 381.27801276
• SMILES: n1c(CN(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)cccc1C
• Canonical SMILES: CCN(Cc1cccc(n1)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C24H35N3O/c1-4-26(19-23-11-5-8-20(2)25-23)17-22-10-7-14-27(18-22)15-13-21-9-6-12-24(16-21)28-3/h5-6,8-9,11-12,16,22H,4,7,10,13-15,17-19H2,1-3H3
• InChIKey: FTZBIQOQBQYNHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(6-methylpyridin-2-yl)methyl]amine
• 别名: N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-[(6-methyl-2-pyridinyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1346413
• LogD (pH = 7.4): 1.4686873
• Log P: 3.6510468
• 摩尔折射率: 117.2628 cm^3
• 极化性: 45.853584 Å^3
• 极化表面积: 28.6 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: 0
• Log P: 4.03
• LOG S: -3.07
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7