[(1-cyclopentylpiperidin-4-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 522944
• 分子式: C25H35N3O
• 平均质量: 393.5649
• 单一同位素质量: 393.27801276
• SMILES: N1(CCC(CN(Cc2c(OC)cccc2)Cc2cnccc2)CC1)C1CCCC1
• Canonical SMILES: COc1ccccc1CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H35N3O/c1-29-25-11-5-2-8-23(25)20-27(19-22-7-6-14-26-17-22)18-21-12-15-28(16-13-21)24-9-3-4-10-24/h2,5-8,11,14,17,21,24H,3-4,9-10,12-13,15-16,18-20H2,1H3
• InChIKey: RCDIHAQSZMKHGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(2-methoxybenzyl)-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8102713
• LogD (pH = 7.4): 0.6927294
• Log P: 4.1058807
• 摩尔折射率: 120.2019 cm^3
• 极化性: 47.11611 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -2.84
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7