[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 458514
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(CCC(CN(Cc2cnccc2)CC2OCCC2)CC1)C1CCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H35N3O/c1-2-7-21(6-1)25-12-9-19(10-13-25)16-24(18-22-8-4-14-26-22)17-20-5-3-11-23-15-20/h3,5,11,15,19,21-22H,1-2,4,6-10,12-14,16-18H2
• InChIKey: ZITGZZZHLHAZID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)(pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(3-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): -3.4573917
• LogD (pH = 7.4): -0.98980814
• Log P: 2.9576678
• 摩尔折射率: 107.3808 cm^3
• 极化性: 42.310642 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: -2.12
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7