[4-(oxan-2-ylmethyl)-1-(pyridin-3-ylmethyl)piperidin-4-yl]methanol

• ChemBase编号: 528389
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(Cc2cnccc2)CCC(CC2OCCCC2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccnc1)CC1CCCCO1
• InChI: InChI=1S/C18H28N2O2/c21-15-18(12-17-5-1-2-11-22-17)6-9-20(10-7-18)14-16-4-3-8-19-13-16/h3-4,8,13,17,21H,1-2,5-7,9-12,14-15H2
• InChIKey: VPBQTJLZWZKPNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(oxan-2-ylmethyl)-1-(pyridin-3-ylmethyl)piperidin-4-yl]methanol
• IUPAC传统名: [4-(oxan-2-ylmethyl)-1-(pyridin-3-ylmethyl)piperidin-4-yl]methanol
• 别名: [1-(3-pyridinylmethyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2749901
• LogD (pH = 7.4): 0.49848193
• Log P: 1.4147811
• 摩尔折射率: 88.4773 cm^3
• 极化性: 34.746925 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.04
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5