1-methyl-4-{1-[3-(2-methylphenyl)phenyl]piperidin-4-yl}-1,4-diazepane

• ChemBase编号: 485587
• 分子式: C24H33N3
• 平均质量: 363.53892
• 单一同位素质量: 363.26744807
• SMILES: N1(c2cc(c3c(C)cccc3)ccc2)CCC(N2CCN(CCC2)C)CC1
• Canonical SMILES: CN1CCCN(CC1)C1CCN(CC1)c1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C24H33N3/c1-20-7-3-4-10-24(20)21-8-5-9-23(19-21)27-15-11-22(12-16-27)26-14-6-13-25(2)17-18-26/h3-5,7-10,19,22H,6,11-18H2,1-2H3
• InChIKey: RADGXRWYCKFCBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[3-(2-methylphenyl)phenyl]piperidin-4-yl}-1,4-diazepane
• IUPAC传统名: 1-methyl-4-{1-[3-(2-methylphenyl)phenyl]piperidin-4-yl}-1,4-diazepane
• 别名: 1-methyl-4-[1-(2'-methylbiphenyl-3-yl)piperidin-4-yl]-1,4-diazepane

理论计算性质

JChem

• LogD (pH = 7.4): 1.6950128
• Log P: 4.175822
• 摩尔折射率: 117.0306 cm^3
• 极化性: 46.18314 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43653738

Provided by Chembridge

• Log P: 3.97
• LOG S: -4.23
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0