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

• ChemBase编号: 661035
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: n1(c(CN(CC2OCCC2)CC2CCN(CC2)C2CCCC2)ccc1)c1ncccn1
• Canonical SMILES: C1COC(C1)CN(Cc1cccn1c1ncccn1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H37N5O/c1-2-7-22(6-1)29-15-10-21(11-16-29)18-28(20-24-9-4-17-31-24)19-23-8-3-14-30(23)25-26-12-5-13-27-25/h3,5,8,12-14,21-22,24H,1-2,4,6-7,9-11,15-20H2
• InChIKey: KBWBWPLIROVYAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7371833
• LogD (pH = 7.4): -0.33133265
• Log P: 3.8121357
• 摩尔折射率: 135.7779 cm^3
• 极化性: 48.72653 Å^3
• 极化表面积: 46.42 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: 3.5
• LOG S: -2.36
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8