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

• ChemBase编号: 465758
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C(=O)CN(C2CCNCC2)C)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C20H31N3O/c1-20(17-7-4-3-5-8-17)11-6-14-23(16-20)19(24)15-22(2)18-9-12-21-13-10-18/h3-5,7-8,18,21H,6,9-16H2,1-2H3
• InChIKey: UEYOKLXAWAHAET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(piperidin-4-yl)amino]-1-(3-methyl-3-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[methyl(piperidin-4-yl)amino]-1-(3-methyl-3-phenylpiperidin-1-yl)ethanone
• 别名: N-methyl-N-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6737921
• LogD (pH = 7.4): -1.0775926
• Log P: 1.6794642
• 摩尔折射率: 98.9514 cm^3
• 极化性: 38.931442 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.02
• LOG S: -4.04
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4