4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine

• ChemBase编号: 318842
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1n2c(cc1CN1CCC(COc3cc4c(cc3)CCC4)CC1)CNCC2
• Canonical SMILES: C1NCc2n(C1)nc(c2)CN1CCC(CC1)COc1ccc2c(c1)CCC2
• InChI: InChI=1S/C22H30N4O/c1-2-18-4-5-22(12-19(18)3-1)27-16-17-6-9-25(10-7-17)15-20-13-21-14-23-8-11-26(21)24-20/h4-5,12-13,17,23H,1-3,6-11,14-16H2
• InChIKey: KOSNMNJDEGAVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• IUPAC传统名: 4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidine
• 别名: 2-({4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-piperidinyl}methyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0937897
• LogD (pH = 7.4): 2.1349301
• Log P: 2.8512971
• 摩尔折射率: 119.8218 cm^3
• 极化性: 41.977535 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.02
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 5