[(1-cyclopentylpiperidin-4-yl)methyl][(2E)-3-(4-fluorophenyl)prop-2-en-1-yl](pyridin-3-ylmethyl)amine

• ChemBase编号: 370493
• 分子式: C26H34FN3
• 平均质量: 407.5666632
• 单一同位素质量: 407.27367632
• SMILES: N1(CCC(CN(Cc2cnccc2)C/C=C/c2ccc(F)cc2)CC1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H34FN3/c27-25-11-9-22(10-12-25)6-4-16-29(21-24-5-3-15-28-19-24)20-23-13-17-30(18-14-23)26-7-1-2-8-26/h3-6,9-12,15,19,23,26H,1-2,7-8,13-14,16-18,20-21H2/b6-4+
• InChIKey: KMVOURLFAWILSH-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(2E)-3-(4-fluorophenyl)prop-2-en-1-yl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(2E)-3-(4-fluorophenyl)prop-2-en-1-yl](pyridin-3-ylmethyl)amine
• 别名: (2E)-N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-(4-fluorophenyl)-N-(3-pyridinylmethyl)-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3177261
• LogD (pH = 7.4): 1.171862
• Log P: 5.0161695
• 摩尔折射率: 124.2737 cm^3
• 极化性: 47.747803 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.88
• LOG S: -4.47
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 8