2-[methyl(piperidin-4-yl)amino]-1-[3-(2-methylphenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 788872
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)CN(C2CCNCC2)C)CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C21H33N3O2/c1-17-6-3-4-8-20(17)26-16-18-7-5-13-24(14-18)21(25)15-23(2)19-9-11-22-12-10-19/h3-4,6,8,18-19,22H,5,7,9-16H2,1-2H3
• InChIKey: BFAVNTZBXWMJCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(piperidin-4-yl)amino]-1-[3-(2-methylphenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(piperidin-4-yl)amino]-1-[3-(2-methylphenoxymethyl)piperidin-1-yl]ethanone
• 别名: N-methyl-N-(2-{3-[(2-methylphenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.733159
• LogD (pH = 7.4): -1.1369485
• Log P: 1.6201105
• 摩尔折射率: 105.5893 cm^3
• 极化性: 41.360577 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.31
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6