N-(3-ethoxypropyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 582140
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCCCOCC)CC1
• Canonical SMILES: CCOCCCNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C23H38N4O2/c1-3-29-17-5-12-24-23(28)20-8-15-27(16-9-20)22-10-13-26(14-11-22)18-21-7-4-6-19(2)25-21/h4,6-7,20,22H,3,5,8-18H2,1-2H3,(H,24,28)
• InChIKey: KGHYEHQQSQVSEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxypropyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(3-ethoxypropyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-(3-ethoxypropyl)-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.01614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2193758
• LogD (pH = 7.4): -1.6068442
• Log P: 0.79625463
• 摩尔折射率: 117.7225 cm^3
• 极化性: 45.99618 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.92
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7