1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 489966
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(C(=O)N2CC(N(Cc3ccncc3)CC)CCC2)cn(cc1)C(C)(C)C
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1ccn(c1)C(C)(C)C)Cc1ccncc1
• InChI: InChI=1S/C22H32N4O/c1-5-24(15-18-8-11-23-12-9-18)20-7-6-13-25(17-20)21(27)19-10-14-26(16-19)22(2,3)4/h8-12,14,16,20H,5-7,13,15,17H2,1-4H3
• InChIKey: NYIBRWZMKGMFFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: 1-(1-tert-butylpyrrole-3-carbonyl)-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: 1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-N-ethyl-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.08921412
• LogD (pH = 7.4): 1.8389333
• Log P: 2.9765759
• 摩尔折射率: 110.8255 cm^3
• 极化性: 42.384766 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.19
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6