[(1-cyclopentylpiperidin-4-yl)methyl][(4-methyl-4H-1,2,4-triazol-3-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 608877
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(n(cnn1)C)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cn1cnnc1CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H35N5O/c1-23-16-21-22-20(23)15-24(14-19-7-4-12-26-19)13-17-8-10-25(11-9-17)18-5-2-3-6-18/h16-19H,2-15H2,1H3
• InChIKey: PWDLGCVUDWLTLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(4-methyl-4H-1,2,4-triazol-3-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(4-methyl-1,2,4-triazol-3-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentylpiperidin-4-yl)-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5427363
• LogD (pH = 7.4): -1.4688916
• Log P: 1.3932612
• 摩尔折射率: 106.9324 cm^3
• 极化性: 40.88744 Å^3
• 极化表面积: 46.42 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: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.47
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7