1-(oxolan-3-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 841238
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(CC2COCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC1COCC1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C22H27N3O3/c26-22(18-7-11-25(12-8-18)15-17-9-13-27-16-17)24-19-3-5-20(6-4-19)28-21-2-1-10-23-14-21/h1-6,10,14,17-18H,7-9,11-13,15-16H2,(H,24,26)
• InChIKey: XWTVKZCMVNMRER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-3-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(oxolan-3-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• 别名: N-[4-(3-pyridinyloxy)phenyl]-1-(tetrahydro-3-furanylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.431663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4767618
• LogD (pH = 7.4): -0.31387502
• Log P: 1.9989717
• 摩尔折射率: 109.3249 cm^3
• 极化性: 41.9712 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.15
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6