1-({1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl}methyl)-4-methylpiperazine

• ChemBase编号: 728908
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CCC(CN2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCN(CC1)CC1CCN(CC1)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C22H33N3O/c1-17-4-5-21-20(14-17)18(2)22(26-21)16-24-8-6-19(7-9-24)15-25-12-10-23(3)11-13-25/h4-5,14,19H,6-13,15-16H2,1-3H3
• InChIKey: ORSSMFNMZCFDTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl}methyl)-4-methylpiperazine
• 别名: 1-({1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]piperidin-4-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• 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): -3.0549679
• LogD (pH = 7.4): -0.091208845
• Log P: 3.3551364
• 摩尔折射率: 109.7209 cm^3
• 极化性: 43.517673 Å^3
• 极化表面积: 22.86 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.4
• 极化表面积: 22.86 Å^2