1-[(1-methylpiperidin-3-yl)methyl]-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine

• ChemBase编号: 494785
• 分子式: C19H34N6
• 平均质量: 346.51346
• 单一同位素质量: 346.28449512
• SMILES: n1n2c(cc1CN1CCN(CC3CN(CCC3)C)CC1)CNCCC2
• Canonical SMILES: CN1CCCC(C1)CN1CCN(CC1)Cc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C19H34N6/c1-22-6-2-4-17(14-22)15-23-8-10-24(11-9-23)16-18-12-19-13-20-5-3-7-25(19)21-18/h12,17,20H,2-11,13-16H2,1H3
• InChIKey: NKCCEMDDSSWCNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methylpiperidin-3-yl)methyl]-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine
• IUPAC传统名: 1-[(1-methylpiperidin-3-yl)methyl]-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine
• 别名: 2-({4-[(1-methyl-3-piperidinyl)methyl]-1-piperazinyl}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: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.497633
• LogD (pH = 7.4): -3.2881844
• Log P: 0.16684246
• 摩尔折射率: 115.2242 cm^3
• 极化性: 40.443115 Å^3
• 极化表面积: 39.57 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: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -0.06
• 极化表面积: 39.57 Å^2
• 可自由旋转的化学键: 4