4-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine-3-carbonyl)morpholine

• ChemBase编号: 575269
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1n2c(cc1CN1CC(C(=O)N3CCOCC3)CCC1)CNCCC2
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H29N5O2/c24-18(22-7-9-25-10-8-22)15-3-1-5-21(13-15)14-16-11-17-12-19-4-2-6-23(17)20-16/h11,15,19H,1-10,12-14H2
• InChIKey: YXAFCNSDPKIQFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidine-3-carbonyl)morpholine
• 别名: 2-{[3-(4-morpholinylcarbonyl)-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): -5.3880835
• LogD (pH = 7.4): -2.1451588
• Log P: -0.55831355
• 摩尔折射率: 107.9218 cm^3
• 极化性: 37.452892 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.43
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3