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

• ChemBase编号: 324947
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: N1(C(=O)CC2=CCCCC2)CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1)CC1=CCCCC1
• InChI: InChI=1S/C26H31N3O3/c30-25(17-20-7-2-1-3-8-20)29-15-12-23(13-16-29)32-24-11-6-9-21(18-24)26(31)28-19-22-10-4-5-14-27-22/h4-7,9-11,14,18,23H,1-3,8,12-13,15-17,19H2,(H,28,31)
• InChIKey: DPTKJKKNEMHUQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3-({1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 3-{[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]oxy}-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.435024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6104178
• LogD (pH = 7.4): 2.628157
• Log P: 2.6283882
• 摩尔折射率: 124.7794 cm^3
• 极化性: 47.81979 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -6.32
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7