3-(1H-1,2,3-benzotriazol-1-yl)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 779845
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1nc2c(n1CCC(=O)N1CC(N3CCC(CC3)CO)CCC1)cccc2
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C20H29N5O2/c26-15-16-7-11-23(12-8-16)17-4-3-10-24(14-17)20(27)9-13-25-19-6-2-1-5-18(19)21-22-25/h1-2,5-6,16-17,26H,3-4,7-15H2
• InChIKey: QXSWGVSEOGMRMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• 别名: {1'-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0094812
• LogD (pH = 7.4): -0.3163892
• Log P: 1.0432332
• 摩尔折射率: 115.4463 cm^3
• 极化性: 41.446728 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.08
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5