4-(2-methyl-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-2-yl)morpholine

• ChemBase编号: 577129
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: N1(C(CN2CCC(CCn3nccc3)CC2)(C)C)CCOCC1
• Canonical SMILES: CC(N1CCOCC1)(CN1CCC(CC1)CCn1cccn1)C
• InChI: InChI=1S/C18H32N4O/c1-18(2,21-12-14-23-15-13-21)16-20-9-4-17(5-10-20)6-11-22-8-3-7-19-22/h3,7-8,17H,4-6,9-16H2,1-2H3
• InChIKey: MWDASICPIJXCQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-2-yl)morpholine
• IUPAC传统名: 4-(2-methyl-1-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}propan-2-yl)morpholine
• 别名: 4-(1,1-dimethyl-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7514342
• LogD (pH = 7.4): -0.75714755
• Log P: 1.7524234
• 摩尔折射率: 106.0591 cm^3
• 极化性: 36.96882 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -1.97
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6