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

• ChemBase编号: 605060
• 分子式: C23H31N3
• 平均质量: 349.51234
• 单一同位素质量: 349.25179801
• SMILES: N1(c2cc(c3c(C)cccc3)ccc2)CCC(N2CCCNCC2)CC1
• Canonical SMILES: Cc1ccccc1c1cccc(c1)N1CCC(CC1)N1CCNCCC1
• InChI: InChI=1S/C23H31N3/c1-19-6-2-3-9-23(19)20-7-4-8-22(18-20)26-15-10-21(11-16-26)25-14-5-12-24-13-17-25/h2-4,6-9,18,21,24H,5,10-17H2,1H3
• InChIKey: QQQLBALFVCKAIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39489505
• LogD (pH = 7.4): 0.9025104
• Log P: 3.792774
• 摩尔折射率: 111.7359 cm^3
• 极化性: 44.336147 Å^3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.24
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 3