4-{[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 454110
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: C(=O)(NCc1ncccc1)c1ccc(OC2CCN(CC3COCC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CC1COCC1)NCc1ccccn1
• InChI: InChI=1S/C23H29N3O3/c27-23(25-15-20-3-1-2-11-24-20)19-4-6-21(7-5-19)29-22-8-12-26(13-9-22)16-18-10-14-28-17-18/h1-7,11,18,22H,8-10,12-17H2,(H,25,27)
• InChIKey: YZQOGPYEPVJGER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-{[1-(oxolan-3-ylmethyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• 别名: N-(2-pyridinylmethyl)-4-{[1-(tetrahydro-3-furanylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.896723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8417678
• LogD (pH = 7.4): -0.44112262
• Log P: 1.5237446
• 摩尔折射率: 112.4746 cm^3
• 极化性: 43.546257 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.04
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7