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

• ChemBase编号: 567421
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1n2c(cc1CN1CCC(CC1)OCc1ncccc1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C19H27N5O/c1-2-8-21-16(4-1)15-25-19-5-10-23(11-6-19)14-17-12-18-13-20-7-3-9-24(18)22-17/h1-2,4,8,12,19-20H,3,5-7,9-11,13-15H2
• InChIKey: HVRWZPKLJDJFEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -1.0981264
• Log P: 0.34021795
• 摩尔折射率: 109.4128 cm^3
• 极化性: 38.285957 Å^3
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.166369

Provided by Chembridge

• Log P: -0.03
• LOG S: 0.47
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1