[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 675315
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(CCC(CN(Cc2ccncc2)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1ccncc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H35N3O/c1-2-5-21(4-1)25-13-9-20(10-14-25)17-24(18-22-6-3-15-26-22)16-19-7-11-23-12-8-19/h7-8,11-12,20-22H,1-6,9-10,13-18H2
• InChIKey: SGNIKBWLFHJYBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.53462
• LogD (pH = 7.4): -1.0960039
• Log P: 2.9576678
• 摩尔折射率: 107.3808 cm^3
• 极化性: 42.31038 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -1.98
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7