N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-amine

• ChemBase编号: 574905
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2noc3c2CCCC3)C)ccc1OC
• InChI: InChI=1S/C24H33N3O4/c1-26(14-12-17-10-11-21(29-2)22(15-17)30-3)18-7-6-13-27(16-18)24(28)23-19-8-4-5-9-20(19)31-25-23/h10-11,15,18H,4-9,12-14,16H2,1-3H3
• InChIKey: NMFBJBCVBPIQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27216384
• LogD (pH = 7.4): 1.9091653
• Log P: 3.4199827
• 摩尔折射率: 121.0378 cm^3
• 极化性: 45.73407 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.64
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5