1-({1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-3-yl}methyl)-4-methylpiperazine

• ChemBase编号: 586243
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: N1(CC(CN2CCN(CC2)C)CCC1)Cc1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)CN1CCCC(C1)CN1CCN(CC1)C
• InChI: InChI=1S/C23H33N3O/c1-24-10-12-25(13-11-24)17-20-4-3-9-26(18-20)16-19-5-6-22-15-23(27-2)8-7-21(22)14-19/h5-8,14-15,20H,3-4,9-13,16-18H2,1-2H3
• InChIKey: DHDLJWUUBRIZBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-3-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-3-yl}methyl)-4-methylpiperazine
• 别名: 1-({1-[(6-methoxy-2-naphthyl)methyl]piperidin-3-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.792511
• LogD (pH = 7.4): 0.16358356
• Log P: 3.1225312
• 摩尔折射率: 113.7345 cm^3
• 极化性: 45.66893 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.26
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5