N-(2-hydroxyethyl)-N-(2-methylpropyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 333237
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N(CC(C)C)CCO
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)CC(C)C
• InChI: InChI=1S/C23H38N4O2/c1-19(2)16-27(14-15-28)23(29)21-4-3-11-26(18-21)22-7-12-25(13-8-22)17-20-5-9-24-10-6-20/h5-6,9-10,19,21-22,28H,3-4,7-8,11-18H2,1-2H3
• InChIKey: YLENJRYMBBYWGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-(2-methylpropyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-(2-methylpropyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-hydroxyethyl)-N-isobutyl-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.543479
• LogD (pH = 7.4): -1.5557393
• Log P: 1.147405
• 摩尔折射率: 117.7749 cm^3
• 极化性: 45.998894 Å^3
• 极化表面积: 59.91 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: 1.52
• LOG S: -2.13
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 8