[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl){1-[1-(5-methyl-1H-indole-2-carbonyl)piperidin-4-yl]-2-phenylethyl}amine

• ChemBase编号: 711389
• 分子式: C30H37N5O
• 平均质量: 483.64768
• 单一同位素质量: 483.29981083
• SMILES: c1([nH]c2c(c1)cc(cc2)C)C(=O)N1CCC(C(N(Cc2c(nn(c2)C)C)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)C)Cc1ccccc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C30H37N5O/c1-21-10-11-27-25(16-21)18-28(31-27)30(36)35-14-12-24(13-15-35)29(17-23-8-6-5-7-9-23)33(3)19-26-20-34(4)32-22(26)2/h5-11,16,18,20,24,29,31H,12-15,17,19H2,1-4H3
• InChIKey: GIFJEYHLANNEAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl){1-[1-(5-methyl-1H-indole-2-carbonyl)piperidin-4-yl]-2-phenylethyl}amine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl](methyl){1-[1-(5-methyl-1H-indole-2-carbonyl)piperidin-4-yl]-2-phenylethyl}amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-{1-[(5-methyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}-2-phenylethanamine

理论计算性质

JChem

• Acid pKa: 12.591126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2909923
• LogD (pH = 7.4): 2.6537664
• Log P: 4.647434
• 摩尔折射率: 158.3494 cm^3
• 极化性: 56.99054 Å^3
• 极化表面积: 57.16 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: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -6.65
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 7