N-(propan-2-yl)-1-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 743591
• 分子式: C25H45N3O
• 平均质量: 403.6443
• 单一同位素质量: 403.35626308
• SMILES: C1(=C(CCCC1(C)C)C)CCN1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)CCC1=C(C)CCCC1(C)C)C
• InChI: InChI=1S/C25H45N3O/c1-19(2)26-24(29)21-8-17-28(18-9-21)22-10-14-27(15-11-22)16-12-23-20(3)7-6-13-25(23,4)5/h19,21-22H,6-18H2,1-5H3,(H,26,29)
• InChIKey: DUWDRXYCIYEMBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-{1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-isopropyl-1'-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.994189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3034756
• LogD (pH = 7.4): 0.13670523
• Log P: 3.385949
• 摩尔折射率: 124.2861 cm^3
• 极化性: 48.635487 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -3.99
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5