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

• ChemBase编号: 860556
• 分子式: C27H35N5
• 平均质量: 429.6003
• 单一同位素质量: 429.28924615
• SMILES: n1(c(CN(Cc2cnccc2)CC2CCN(CC2)C2CCCC2)ccc1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cccn1c1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H35N5/c1-2-8-25(7-1)31-16-11-23(12-17-31)20-30(21-24-6-3-13-28-18-24)22-27-10-5-15-32(27)26-9-4-14-29-19-26/h3-6,9-10,13-15,18-19,23,25H,1-2,7-8,11-12,16-17,20-22H2
• InChIKey: MTCTUUMAWUVVJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl]({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl]({[1-(pyridin-3-yl)pyrrol-2-yl]methyl})(pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(3-pyridinylmethyl)-N-{[1-(3-pyridinyl)-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): -2.4933572
• LogD (pH = 7.4): 0.20376743
• Log P: 3.9273994
• 摩尔折射率: 141.2117 cm^3
• 极化性: 51.709045 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: 4.04
• LOG S: -2.89
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8