[(1-cyclopentylpiperidin-4-yl)methyl][(8-methoxy-2H-chromen-3-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 594108
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: O1c2c(C=C(C1)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C28H37N3O2/c1-32-27-10-4-7-25-16-24(21-33-28(25)27)20-30(19-23-6-5-13-29-17-23)18-22-11-14-31(15-12-22)26-8-2-3-9-26/h4-7,10,13,16-17,22,26H,2-3,8-9,11-12,14-15,18-21H2,1H3
• InChIKey: QCABZONRJQLWBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(8-methoxy-2H-chromen-3-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(8-methoxy-2H-chromen-3-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(8-methoxy-2H-chromen-3-yl)methyl]-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): -2.1659527
• LogD (pH = 7.4): 0.34330225
• Log P: 4.0392923
• 摩尔折射率: 134.7791 cm^3
• 极化性: 52.40774 Å^3
• 极化表面积: 37.83 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: 4.64
• LOG S: -3.44
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7