1-{[5-(azetidin-1-ylmethyl)-2,4-dimethylphenyl]methyl}-4-methylpiperazine

• ChemBase编号: 416386
• 分子式: C18H29N3
• 平均质量: 287.44296
• 单一同位素质量: 287.23614794
• SMILES: c1(cc(c(cc1C)C)CN1CCC1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cc(CN2CCC2)c(cc1C)C
• InChI: InChI=1S/C18H29N3/c1-15-11-16(2)18(12-17(15)13-20-5-4-6-20)14-21-9-7-19(3)8-10-21/h11-12H,4-10,13-14H2,1-3H3
• InChIKey: RHTKPNUAWRICGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(azetidin-1-ylmethyl)-2,4-dimethylphenyl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[5-(azetidin-1-ylmethyl)-2,4-dimethylphenyl]methyl}-4-methylpiperazine
• 别名: 1-[5-(azetidin-1-ylmethyl)-2,4-dimethylbenzyl]-4-methylpiperazine

理论计算性质

JChem

• 摩尔折射率: 92.1723 cm^3
• 极化性: 35.443287 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.994001
• LogD (pH = 7.4): 0.4793426
• Log P: 2.6184366

Provided by Chembridge

• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.36