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

• ChemBase编号: 455310
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: C(=O)(NC(COC)CC)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: COCC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)CC
• InChI: InChI=1S/C23H38N4O2/c1-4-20(17-29-3)25-23(28)19-8-14-27(15-9-19)22-10-12-26(13-11-22)16-21-7-5-6-18(2)24-21/h5-7,19-20,22H,4,8-17H2,1-3H3,(H,25,28)
• InChIKey: YKAQVUZZNRSSEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.809947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6970463
• LogD (pH = 7.4): -1.0845144
• Log P: 1.3185843
• 摩尔折射率: 117.0513 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.55
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6