N-{[3-(oxolan-3-yloxy)phenyl]methyl}-2-(piperidin-1-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 471424
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C(=O)(N(Cc1cc(OC2CCOC2)ccc1)Cc1ccncc1)CN1CCCCC1
• Canonical SMILES: O=C(N(Cc1ccncc1)Cc1cccc(c1)OC1COCC1)CN1CCCCC1
• InChI: InChI=1S/C24H31N3O3/c28-24(18-26-12-2-1-3-13-26)27(16-20-7-10-25-11-8-20)17-21-5-4-6-22(15-21)30-23-9-14-29-19-23/h4-8,10-11,15,23H,1-3,9,12-14,16-19H2
• InChIKey: TWNQJJLCYMFQJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(oxolan-3-yloxy)phenyl]methyl}-2-(piperidin-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-{[3-(oxolan-3-yloxy)phenyl]methyl}-2-(piperidin-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(1-piperidinyl)-N-(4-pyridinylmethyl)-N-[3-(tetrahydro-3-furanyloxy)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.09575821
• LogD (pH = 7.4): 1.6788979
• Log P: 2.1337574
• 摩尔折射率: 116.9719 cm^3
• 极化性: 45.602135 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.16
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8