dimethyl({2-[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidin-2-yl]ethyl})amine

• ChemBase编号: 646087
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1C(=O)c1ccc(n1C)c1ccccc1)C
• InChI: InChI=1S/C21H29N3O/c1-22(2)16-14-18-11-7-8-15-24(18)21(25)20-13-12-19(23(20)3)17-9-5-4-6-10-17/h4-6,9-10,12-13,18H,7-8,11,14-16H2,1-3H3
• InChIKey: WDEFKTPVORKGMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidin-2-yl]ethyl})amine
• IUPAC传统名: dimethyl({2-[1-(1-methyl-5-phenylpyrrole-2-carbonyl)piperidin-2-yl]ethyl})amine
• 别名: N,N-dimethyl-2-{1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-2-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.26049376
• LogD (pH = 7.4): 1.1932949
• Log P: 3.0507636
• 摩尔折射率: 104.1732 cm^3
• 极化性: 40.99628 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.44
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5