1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 863969
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C25H35N5O2/c1-27(18-21-7-5-11-26-17-21)20-25(31)30-12-6-8-22(19-30)28-13-15-29(16-14-28)23-9-3-4-10-24(23)32-2/h3-5,7,9-11,17,22H,6,8,12-16,18-20H2,1-2H3
• InChIKey: YGVIIIXDILJCDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: (2-{3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)methyl(3-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0485653
• LogD (pH = 7.4): 1.5044309
• Log P: 1.8801405
• 摩尔折射率: 128.3861 cm^3
• 极化性: 49.426224 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -1.14
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6