1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 445854
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(C(=O)CCc2cnccc2)CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C23H30N2O2/c26-19-23(13-4-9-20-7-2-1-3-8-20)14-6-16-25(18-23)22(27)12-11-21-10-5-15-24-17-21/h1-3,5,7-8,10,15,17,26H,4,6,9,11-14,16,18-19H2
• InChIKey: BKWZLPLLLKZZRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: {3-(3-phenylpropyl)-1-[3-(3-pyridinyl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.07044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1664665
• LogD (pH = 7.4): 3.2570562
• Log P: 3.2583785
• 摩尔折射率: 108.1097 cm^3
• 极化性: 42.152176 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.57
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 8