N-methyl-1-(4-methyl-1H-pyrrole-2-carbonyl)-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 716991
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(C(=O)N2CC(N(CCc3ncccc3)C)CCC2)[nH]cc(c1)C
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1[nH]cc(c1)C)CCc1ccccn1
• InChI: InChI=1S/C19H26N4O/c1-15-12-18(21-13-15)19(24)23-10-5-7-17(14-23)22(2)11-8-16-6-3-4-9-20-16/h3-4,6,9,12-13,17,21H,5,7-8,10-11,14H2,1-2H3
• InChIKey: FLSQLNNTCJVSTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(4-methyl-1H-pyrrole-2-carbonyl)-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: N-methyl-1-(4-methyl-1H-pyrrole-2-carbonyl)-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: N-methyl-1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.738888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8077077
• LogD (pH = 7.4): 0.9459564
• Log P: 2.0940392
• 摩尔折射率: 96.4705 cm^3
• 极化性: 36.785656 Å^3
• 极化表面积: 52.23 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: -0.15
• LOG S: -1.46
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5