N-(pyridin-3-ylmethyl)-3-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl}propanamide

• ChemBase编号: 842273
• 分子式: C25H39N3O
• 平均质量: 397.59666
• 单一同位素质量: 397.30931288
• SMILES: C1(=C(CCCC1(C)C)C)CCN1CCC(CCC(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C25H39N3O/c1-20-6-4-13-25(2,3)23(20)12-17-28-15-10-21(11-16-28)8-9-24(29)27-19-22-7-5-14-26-18-22/h5,7,14,18,21H,4,6,8-13,15-17,19H2,1-3H3,(H,27,29)
• InChIKey: NUAWPIGFRFZYAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-3-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-3-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl}propanamide
• 别名: N-(3-pyridinylmethyl)-3-{1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.592281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18110232
• LogD (pH = 7.4): 1.0385826
• Log P: 3.7257307
• 摩尔折射率: 121.2994 cm^3
• 极化性: 47.32067 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 4.91
• LOG S: -4.9
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8