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

• ChemBase编号: 343524
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2n(C)nc3c2CCCC3)C)ccc1OC
• InChI: InChI=1S/C25H36N4O3/c1-27(15-13-18-11-12-22(31-3)23(16-18)32-4)19-8-7-14-29(17-19)25(30)24-20-9-5-6-10-21(20)26-28(24)2/h11-12,16,19H,5-10,13-15,17H2,1-4H3
• InChIKey: RJACSWGOXLDFEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.020626396
• LogD (pH = 7.4): 1.6164466
• Log P: 3.1272705
• 摩尔折射率: 138.2934 cm^3
• 极化性: 48.303524 Å^3
• 极化表面积: 59.83 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: 3.19
• LOG S: -4.08
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5