N-(2H-1,3-benzodioxol-5-yl)-1-[(1,2-dimethyl-1H-indol-3-yl)methyl]piperidin-3-amine

• ChemBase编号: 690418
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c(n(c2c1cccc2)C)C)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Cn1c(C)c(c2c1cccc2)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H27N3O2/c1-16-20(19-7-3-4-8-21(19)25(16)2)14-26-11-5-6-18(13-26)24-17-9-10-22-23(12-17)28-15-27-22/h3-4,7-10,12,18,24H,5-6,11,13-15H2,1-2H3
• InChIKey: MVOBGJGWKHBRBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-1-[(1,2-dimethyl-1H-indol-3-yl)methyl]piperidin-3-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-1-[(1,2-dimethylindol-3-yl)methyl]piperidin-3-amine
• 别名: N-1,3-benzodioxol-5-yl-1-[(1,2-dimethyl-1H-indol-3-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42779818
• LogD (pH = 7.4): 1.752002
• Log P: 3.799939
• 摩尔折射率: 112.9945 cm^3
• 极化性: 44.12493 Å^3
• 极化表面积: 38.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.78
• LOG S: -4.53
• 极化表面积: 38.66 Å^2
• 可自由旋转的化学键: 4