N-methyl-1-(7-methyl-1-benzofuran-2-carbonyl)-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 385100
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1cc2c(o1)c(C)ccc2)CCc1ccccn1
• InChI: InChI=1S/C23H27N3O2/c1-17-7-5-8-18-15-21(28-22(17)18)23(27)26-13-6-10-20(16-26)25(2)14-11-19-9-3-4-12-24-19/h3-5,7-9,12,15,20H,6,10-11,13-14,16H2,1-2H3
• InChIKey: UMRXGFVWTURPPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(7-methyl-1-benzofuran-2-carbonyl)-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: N-methyl-1-(7-methyl-1-benzofuran-2-carbonyl)-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: N-methyl-1-[(7-methyl-1-benzofuran-2-yl)carbonyl]-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27154505
• LogD (pH = 7.4): 2.0252123
• Log P: 3.1732786
• 摩尔折射率: 110.5528 cm^3
• 极化性: 43.47643 Å^3
• 极化表面积: 49.58 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: 1.77
• LOG S: -2.16
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5