N,1-dimethyl-N-{2-phenyl-1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]ethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 321481
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(C(N(C(=O)c2nn(cc2)C)C)Cc2ccccc2)CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)C(=O)c1noc2c1CCCC2)Cc1ccccc1)C
• InChI: InChI=1S/C27H33N5O3/c1-30-15-14-22(28-30)26(33)31(2)23(18-19-8-4-3-5-9-19)20-12-16-32(17-13-20)27(34)25-21-10-6-7-11-24(21)35-29-25/h3-5,8-9,14-15,20,23H,6-7,10-13,16-18H2,1-2H3
• InChIKey: DHVWBGKTBQWQGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{2-phenyl-1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]ethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{2-phenyl-1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]ethyl}pyrazole-3-carboxamide
• 别名: N,1-dimethyl-N-{2-phenyl-1-[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-4-piperidinyl]ethyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6930678
• LogD (pH = 7.4): 3.6930692
• Log P: 3.6930692
• 摩尔折射率: 146.2935 cm^3
• 极化性: 50.261986 Å^3
• 极化表面积: 84.47 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: 6
• 质子供体: 0
• Log P: 1.81
• LOG S: -5.87
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 6