3-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 657914
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: N1(C(=O)C2CC=CCC2)CCC(Oc2cc(C(=O)NCc3cnccc3)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1cccnc1)C1CCC=CC1
• InChI: InChI=1S/C25H29N3O3/c29-24(27-18-19-6-5-13-26-17-19)21-9-4-10-23(16-21)31-22-11-14-28(15-12-22)25(30)20-7-2-1-3-8-20/h1-2,4-6,9-10,13,16-17,20,22H,3,7-8,11-12,14-15,18H2,(H,27,29)
• InChIKey: YEWWDURHTNENJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 3-{[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-3-ylmethyl)benzamide
• 别名: 3-{[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]oxy}-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.503237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.329443
• LogD (pH = 7.4): 2.400959
• Log P: 2.4019725
• 摩尔折射率: 120.9931 cm^3
• 极化性: 45.977734 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -5.42
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6