3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 377959
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C27H35N5O/c1-29-25-10-6-5-9-24(25)28-26(29)21-30-15-13-22(14-16-30)11-12-27(33)32-19-17-31(18-20-32)23-7-3-2-4-8-23/h2-10,22H,11-21H2,1H3
• InChIKey: QZEVAWHHGWAYHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-methyl-2-({4-[3-oxo-3-(4-phenyl-1-piperazinyl)propyl]-1-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.23553
• LogD (pH = 7.4): 2.9820976
• Log P: 3.5826733
• 摩尔折射率: 133.4571 cm^3
• 极化性: 52.39323 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.64
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6