[(4-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 374705
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(COc2ccc(CN(Cc3nocc3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1nocc1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C24H31N5O3/c1-18-13-23(28(3)25-18)24(30)29-11-4-5-20(15-29)17-31-22-8-6-19(7-9-22)14-27(2)16-21-10-12-32-26-21/h6-10,12-13,20H,4-5,11,14-17H2,1-3H3
• InChIKey: LRBQPHXWBPYBRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: [(4-{[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[4-({1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methoxy)phenyl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.79085994
• LogD (pH = 7.4): 1.9375036
• Log P: 2.0167255
• 摩尔折射率: 135.0807 cm^3
• 极化性: 46.725025 Å^3
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.18
• LOG S: -4.03
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 8