1-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 343118
• 分子式: C24H39N3O2S
• 平均质量: 433.65036
• 单一同位素质量: 433.2762985
• SMILES: s1c(ccc1CN1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1)C1OCCCC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccc(s1)C1CCCCO1)C
• InChI: InChI=1S/C24H39N3O2S/c1-18(2)25-24(28)19-8-14-27(15-9-19)20-10-12-26(13-11-20)17-21-6-7-23(30-21)22-5-3-4-16-29-22/h6-7,18-20,22H,3-5,8-17H2,1-2H3,(H,25,28)
• InChIKey: FHSZLBQXYCDQRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• 别名: N-isopropyl-1'-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.994188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.668128
• LogD (pH = 7.4): 0.55404615
• Log P: 3.0359066
• 摩尔折射率: 124.3733 cm^3
• 极化性: 48.57451 Å^3
• 极化表面积: 44.81 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: 1.42
• LOG S: -3.97
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5