3-[(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)oxy]pyridine

• ChemBase编号: 403140
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1n2c(cc1CN1CCC(Oc3cnccc3)CC1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C18H25N5O/c1-3-18(13-20-6-1)24-17-4-9-22(10-5-17)14-15-11-16-12-19-7-2-8-23(16)21-15/h1,3,6,11,13,17,19H,2,4-5,7-10,12,14H2
• InChIKey: YOLKWLQKRYNZKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)oxy]pyridine
• IUPAC传统名: 3-[(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-yl)oxy]pyridine
• 别名: 2-{[4-(3-pyridinyloxy)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.964277
• LogD (pH = 7.4): -1.1192598
• Log P: 0.22529806
• 摩尔折射率: 104.8311 cm^3
• 极化性: 36.433567 Å^3
• 极化表面积: 55.21 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: 0.36
• LOG S: -0.89
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 4