(2E)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-3-(pyridin-3-yl)prop-2-en-1-one

• ChemBase编号: 484697
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)/C=C/c2cnccc2)CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)/C=C/c1cccnc1
• InChI: InChI=1S/C19H27N3O2/c23-15-17-7-11-21(12-8-17)18-4-2-10-22(14-18)19(24)6-5-16-3-1-9-20-13-16/h1,3,5-6,9,13,17-18,23H,2,4,7-8,10-12,14-15H2/b6-5+
• InChIKey: JNYDPXKPFZWWNU-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-3-(pyridin-3-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-3-(pyridin-3-yl)prop-2-en-1-one
• 别名: {1'-[(2E)-3-(3-pyridinyl)-2-propenoyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3473005
• LogD (pH = 7.4): -0.60006356
• Log P: 0.82169276
• 摩尔折射率: 96.2912 cm^3
• 极化性: 36.938805 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 0.45
• LOG S: -2.88
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4