[(1-cyclopentylpiperidin-4-yl)methyl][3-(5-methylfuran-2-yl)butyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 409636
• 分子式: C26H39N3O
• 平均质量: 409.60736
• 单一同位素质量: 409.30931288
• SMILES: c1(oc(cc1)C)C(CCN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1)C
• Canonical SMILES: Cc1ccc(o1)C(CCN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C26H39N3O/c1-21(26-10-9-22(2)30-26)11-15-28(20-24-6-5-14-27-18-24)19-23-12-16-29(17-13-23)25-7-3-4-8-25/h5-6,9-10,14,18,21,23,25H,3-4,7-8,11-13,15-17,19-20H2,1-2H3
• InChIKey: ZOODRKMORJSIRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][3-(5-methylfuran-2-yl)butyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][3-(5-methylfuran-2-yl)butyl](pyridin-3-ylmethyl)amine
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-(5-methyl-2-furyl)-N-(3-pyridinylmethyl)-1-butanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3097854
• LogD (pH = 7.4): -0.15379876
• Log P: 4.4656553
• 摩尔折射率: 125.2609 cm^3
• 极化性: 48.66261 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -3.7
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 9