[(1-cyclopentylpiperidin-4-yl)methyl]({[4-methoxy-3-(methoxymethyl)phenyl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 481597
• 分子式: C27H39N3O2
• 平均质量: 437.61746
• 单一同位素质量: 437.3042275
• SMILES: N1(CCC(CN(Cc2cnccc2)Cc2cc(c(cc2)OC)COC)CC1)C1CCCC1
• Canonical SMILES: COCc1cc(ccc1OC)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H39N3O2/c1-31-21-25-16-23(9-10-27(25)32-2)19-29(20-24-6-5-13-28-17-24)18-22-11-14-30(15-12-22)26-7-3-4-8-26/h5-6,9-10,13,16-17,22,26H,3-4,7-8,11-12,14-15,18-21H2,1-2H3
• InChIKey: MGZBZWNAJRCLKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl]({[4-methoxy-3-(methoxymethyl)phenyl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl]({[4-methoxy-3-(methoxymethyl)phenyl]methyl})(pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[4-methoxy-3-(methoxymethyl)benzyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.330154
• LogD (pH = 7.4): 0.1640997
• Log P: 3.9816575
• 摩尔折射率: 131.769 cm^3
• 极化性: 51.46536 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.21
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8