1-(3,5-dimethyl-1H-indole-2-carbonyl)-N-[2-(dimethylamino)ethyl]-N-methylpiperidin-3-amine

• ChemBase编号: 836012
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(N(CCN(C)C)C)CCC1
• Canonical SMILES: CN(CCN(C1CCCN(C1)C(=O)c1[nH]c2c(c1C)cc(cc2)C)C)C
• InChI: InChI=1S/C21H32N4O/c1-15-8-9-19-18(13-15)16(2)20(22-19)21(26)25-10-6-7-17(14-25)24(5)12-11-23(3)4/h8-9,13,17,22H,6-7,10-12,14H2,1-5H3
• InChIKey: MLXONSYYBFSDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-1H-indole-2-carbonyl)-N-[2-(dimethylamino)ethyl]-N-methylpiperidin-3-amine
• IUPAC传统名: 1-(3,5-dimethyl-1H-indole-2-carbonyl)-N-[2-(dimethylamino)ethyl]-N-methylpiperidin-3-amine
• 别名: N-{1-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-3-piperidinyl}-N,N',N'-trimethyl-1,2-ethanediamine

理论计算性质

JChem

• Acid pKa: 13.746618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7171025
• LogD (pH = 7.4): 0.91199726
• Log P: 2.8196976
• 摩尔折射率: 109.2256 cm^3
• 极化性: 42.675816 Å^3
• 极化表面积: 42.58 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.96
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 5