4-(piperidin-1-yl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine-4-carboxamide

• ChemBase编号: 756431
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: n1n2c(cc1CN1CCC(N3CCCCC3)(C(=O)N)CC1)CNCCC2
• Canonical SMILES: NC(=O)C1(CCN(CC1)Cc1cc2n(n1)CCCNC2)N1CCCCC1
• InChI: InChI=1S/C19H32N6O/c20-18(26)19(24-8-2-1-3-9-24)5-11-23(12-6-19)15-16-13-17-14-21-7-4-10-25(17)22-16/h13,21H,1-12,14-15H2,(H2,20,26)
• InChIKey: JCWFBZAHKXRHHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine-4-carboxamide
• IUPAC传统名: 4-(piperidin-1-yl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine-4-carboxamide
• 别名: 1'-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.746204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.661194
• LogD (pH = 7.4): -3.0285485
• Log P: -0.4328806
• 摩尔折射率: 114.5435 cm^3
• 极化性: 40.117313 Å^3
• 极化表面积: 79.42 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: 2
• Log P: -0.41
• LOG S: -2.79
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 4