4-methoxy-4-phenyl-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine

• ChemBase编号: 476991
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1n2c(cc1CN1CCC(CC1)(c1ccccc1)OC)CNCCC2
• Canonical SMILES: COC1(CCN(CC1)Cc1nn2c(c1)CNCCC2)c1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-25-20(17-6-3-2-4-7-17)8-12-23(13-9-20)16-18-14-19-15-21-10-5-11-24(19)22-18/h2-4,6-7,14,21H,5,8-13,15-16H2,1H3
• InChIKey: QEOORGYGURQZPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-4-phenyl-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine
• IUPAC传统名: 4-methoxy-4-phenyl-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine
• 别名: 2-[(4-methoxy-4-phenyl-1-piperidinyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4350557
• LogD (pH = 7.4): -0.1897002
• Log P: 1.4001873
• 摩尔折射率: 111.9815 cm^3
• 极化性: 39.191597 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.33
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 4