1-{4-[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 678248
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: N1(C(=O)C)CCC(N(CC2CN(CCc3c(C)cccc3)CCC2)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)C(=O)C)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C23H37N3O/c1-19-7-4-5-9-22(19)10-14-25-13-6-8-21(18-25)17-24(3)23-11-15-26(16-12-23)20(2)27/h4-5,7,9,21,23H,6,8,10-18H2,1-3H3
• InChIKey: DDWJFZNBKJRDGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.421975
• LogD (pH = 7.4): -1.159414
• Log P: 2.4993892
• 摩尔折射率: 114.2895 cm^3
• 极化性: 44.310635 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -1.79
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6