4-(4-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1,3-dimethyl-1H-pyrazol-5-yl)morpholine

• ChemBase编号: 862946
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)CN1CC(Cn2cncc2)CCC1
• Canonical SMILES: Cc1nn(c(c1CN1CCCC(C1)Cn1cncc1)N1CCOCC1)C
• InChI: InChI=1S/C19H30N6O/c1-16-18(19(22(2)21-16)25-8-10-26-11-9-25)14-23-6-3-4-17(12-23)13-24-7-5-20-15-24/h5,7,15,17H,3-4,6,8-14H2,1-2H3
• InChIKey: DWLIVJNQHFUOKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1,3-dimethyl-1H-pyrazol-5-yl)morpholine
• IUPAC传统名: 4-(4-{[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}-2,5-dimethylpyrazol-3-yl)morpholine
• 别名: 4-(4-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-1,3-dimethyl-1H-pyrazol-5-yl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.35899
• LogD (pH = 7.4): -0.39240086
• Log P: 0.8699532
• 摩尔折射率: 114.9437 cm^3
• 极化性: 39.14061 Å^3
• 极化表面积: 51.35 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: 0
• Log P: -0.1
• LOG S: -2.03
• 极化表面积: 51.35 Å^2
• 可自由旋转的化学键: 5