[(1-cyclopentylpiperidin-4-yl)methyl][(3,5-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 380962
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: N1(CCC(CN(Cc2cc(cc(c2)OC)OC)Cc2cnccc2)CC1)C1CCCC1
• Canonical SMILES: COc1cc(CN(Cc2cccnc2)CC2CCN(CC2)C2CCCC2)cc(c1)OC
• InChI: InChI=1S/C26H37N3O2/c1-30-25-14-23(15-26(16-25)31-2)20-28(19-22-6-5-11-27-17-22)18-21-9-12-29(13-10-21)24-7-3-4-8-24/h5-6,11,14-17,21,24H,3-4,7-10,12-13,18-20H2,1-2H3
• InChIKey: CLDAKRMNISHFHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(3,5-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(3,5-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(3,5-dimethoxybenzyl)-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): -2.1835887
• LogD (pH = 7.4): 0.33000174
• Log P: 3.9482095
• 摩尔折射率: 126.6651 cm^3
• 极化性: 49.609917 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.14
• LOG S: -2.8
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7