methyl(2-phenyl-1-{1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 709646
• 分子式: C30H33N5O
• 平均质量: 479.61592
• 单一同位素质量: 479.2685107
• SMILES: c1(C(=O)N2CCC(C(N(Cc3cnccc3)C)Cc3ccccc3)CC2)c(n2nccc2)cccc1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1ccccc1n1cccn1)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C30H33N5O/c1-33(23-25-11-7-16-31-22-25)29(21-24-9-3-2-4-10-24)26-14-19-34(20-15-26)30(36)27-12-5-6-13-28(27)35-18-8-17-32-35/h2-13,16-18,22,26,29H,14-15,19-21,23H2,1H3
• InChIKey: CKSQSWPKJZOBNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(2-phenyl-1-{1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: methyl(2-phenyl-1-{1-[2-(pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl)(pyridin-3-ylmethyl)amine
• 别名: N-methyl-2-phenyl-1-{1-[2-(1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0346438
• LogD (pH = 7.4): 2.310006
• Log P: 4.4241657
• 摩尔折射率: 145.0541 cm^3
• 极化性: 55.86395 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -5.2
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8