1-(1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl)-4-phenylpiperazine

• ChemBase编号: 678215
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: N1(C2CN(Cc3cc(Cn4nccc4)c(cc3)OC)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H35N5O/c1-33-27-11-10-23(19-24(27)21-32-14-6-12-28-32)20-29-13-5-9-26(22-29)31-17-15-30(16-18-31)25-7-3-2-4-8-25/h2-4,6-8,10-12,14,19,26H,5,9,13,15-18,20-22H2,1H3
• InChIKey: YKFVWGNGIQJPDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl)-4-phenylpiperazine
• IUPAC传统名: 1-(1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl)-4-phenylpiperazine
• 别名: 1-{1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-3-piperidinyl}-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.821393
• LogD (pH = 7.4): 2.5646915
• Log P: 4.1317534
• 摩尔折射率: 146.3588 cm^3
• 极化性: 51.77403 Å^3
• 极化表面积: 36.77 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: 3.71
• LOG S: -4.0
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 6