1-(oxan-4-yl)-4-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]piperazine

• ChemBase编号: 573867
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(c2ncc(CN3CCCC3)cc2)CCN(CC1)C1CCOCC1
• Canonical SMILES: O1CCC(CC1)N1CCN(CC1)c1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C19H30N4O/c1-2-8-21(7-1)16-17-3-4-19(20-15-17)23-11-9-22(10-12-23)18-5-13-24-14-6-18/h3-4,15,18H,1-2,5-14,16H2
• InChIKey: RFTCTFVIXSFPMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-4-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]piperazine
• IUPAC传统名: 1-(oxan-4-yl)-4-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]piperazine
• 别名: 1-[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]-4-(tetrahydro-2H-pyran-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.194191
• LogD (pH = 7.4): -0.7469578
• Log P: 1.6135747
• 摩尔折射率: 99.2525 cm^3
• 极化性: 37.908455 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -0.96
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4