N-[2-(cyclohex-1-en-1-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 333897
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: C(=O)(c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NCCC1=CCCCC1
• InChI: InChI=1S/C26H33N3O2/c30-26(28-17-13-21-6-2-1-3-7-21)22-9-11-24(12-10-22)31-25-14-18-29(19-15-25)20-23-8-4-5-16-27-23/h4-6,8-12,16,25H,1-3,7,13-15,17-20H2,(H,28,30)
• InChIKey: BOYLCBRKIBRVEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.0599375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.917845
• LogD (pH = 7.4): 3.3830419
• Log P: 3.5802884
• 摩尔折射率: 125.1539 cm^3
• 极化性: 48.148182 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.11
• LOG S: -5.93
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8