[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 737442
• 分子式: C26H34N6
• 平均质量: 430.58836
• 单一同位素质量: 430.28449512
• SMILES: n1(c(CN(Cc2cnccc2)CC2CCN(CC2)C2CCCC2)ccc1)c1ncccn1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cccn1c1ncccn1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H34N6/c1-2-8-24(7-1)31-16-10-22(11-17-31)19-30(20-23-6-3-12-27-18-23)21-25-9-4-15-32(25)26-28-13-5-14-29-26/h3-6,9,12-15,18,22,24H,1-2,7-8,10-11,16-17,19-21H2
• InChIKey: NHMZGYYEOWFDPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(3-pyridinylmethyl)-N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.280763
• LogD (pH = 7.4): 0.23038794
• Log P: 3.9003475
• 摩尔折射率: 139.9789 cm^3
• 极化性: 50.105515 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.09
• LOG S: -2.86
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8