N-cyclohexyl-3-{[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl}-N-methylpyridin-2-amine

• ChemBase编号: 831215
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(N(C2CCCCC2)C)c(CNCc2cc3c(OCCO3)cc2)cccn1
• Canonical SMILES: CN(c1ncccc1CNCc1ccc2c(c1)OCCO2)C1CCCCC1
• InChI: InChI=1S/C22H29N3O2/c1-25(19-7-3-2-4-8-19)22-18(6-5-11-24-22)16-23-15-17-9-10-20-21(14-17)27-13-12-26-20/h5-6,9-11,14,19,23H,2-4,7-8,12-13,15-16H2,1H3
• InChIKey: MPANLIFDMKNJFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl}-N-methylpyridin-2-amine
• IUPAC传统名: N-cyclohexyl-3-{[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl}-N-methylpyridin-2-amine
• 别名: N-cyclohexyl-3-{[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl}-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4109482
• LogD (pH = 7.4): 3.1798394
• Log P: 4.0533
• 摩尔折射率: 108.4754 cm^3
• 极化性: 41.83948 Å^3
• 极化表面积: 46.62 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: 4
• 质子供体: 1
• Log P: 3.84
• LOG S: -3.99
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 6