N-methyl-1-(2-phenylethyl)-N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine

• ChemBase编号: 535953
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: n1(c(CN(C2CN(CCc3ccccc3)CCC2)C)ccc1)c1ncccn1
• Canonical SMILES: CN(C1CCCN(C1)CCc1ccccc1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C23H29N5/c1-26(18-22-11-6-16-28(22)23-24-13-7-14-25-23)21-10-5-15-27(19-21)17-12-20-8-3-2-4-9-20/h2-4,6-9,11,13-14,16,21H,5,10,12,15,17-19H2,1H3
• InChIKey: CMRLMORYEOVGIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(2-phenylethyl)-N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-methyl-1-(2-phenylethyl)-N-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-3-amine
• 别名: N-methyl-1-(2-phenylethyl)-N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3236999
• LogD (pH = 7.4): 1.9060653
• Log P: 4.0487814
• 摩尔折射率: 125.4388 cm^3
• 极化性: 44.30689 Å^3
• 极化表面积: 37.19 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: 5
• 质子供体: 0
• Log P: 3.75
• LOG S: -2.59
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7