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

• ChemBase编号: 380691
• 分子式: C25H35N3O
• 平均质量: 393.5649
• 单一同位素质量: 393.27801276
• SMILES: N1(C2CCN(CC2)Cc2ncccc2)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C1CCN(CC1)Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C25H35N3O/c29-21-25(14-10-22-7-2-1-3-8-22)13-6-16-28(20-25)24-11-17-27(18-12-24)19-23-9-4-5-15-26-23/h1-5,7-9,15,24,29H,6,10-14,16-21H2
• InChIKey: FNINYMDQEXBXCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-phenylethyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-phenylethyl)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanol
• 别名: [3-(2-phenylethyl)-1'-(2-pyridinylmethyl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.070712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82338613
• LogD (pH = 7.4): 0.56812423
• Log P: 3.140758
• 摩尔折射率: 119.4561 cm^3
• 极化性: 46.98341 Å^3
• 极化表面积: 39.6 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: 1
• Log P: 2.47
• LOG S: -3.31
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7