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

• ChemBase编号: 413643
• 分子式: C25H33N5S
• 平均质量: 435.62802
• 单一同位素质量: 435.24566708
• SMILES: n1(c2nccs2)c(CN(Cc2cnccc2)CC2CCN(CC2)C2CCCC2)ccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cccn1c1nccs1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H33N5S/c1-2-7-23(6-1)29-14-9-21(10-15-29)18-28(19-22-5-3-11-26-17-22)20-24-8-4-13-30(24)25-27-12-16-31-25/h3-5,8,11-13,16-17,21,23H,1-2,6-7,9-10,14-15,18-20H2
• InChIKey: FBLOFCAXJJTRPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7050434
• LogD (pH = 7.4): 0.8056655
• Log P: 4.4881144
• 摩尔折射率: 138.0503 cm^3
• 极化性: 49.648357 Å^3
• 极化表面积: 37.19 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: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -2.96
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8