N-cyclopropyl-3-{1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}propanamide

• ChemBase编号: 781862
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(C(Cc2cnccc2)C)CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(Cc1cccnc1)C
• InChI: InChI=1S/C19H29N3O/c1-15(13-17-3-2-10-20-14-17)22-11-8-16(9-12-22)4-7-19(23)21-18-5-6-18/h2-3,10,14-16,18H,4-9,11-13H2,1H3,(H,21,23)
• InChIKey: IYCPAFSQCIZVFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[1-methyl-2-(3-pyridinyl)ethyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.035835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.394947
• LogD (pH = 7.4): -0.056124363
• Log P: 1.9907851
• 摩尔折射率: 93.1057 cm^3
• 极化性: 36.415234 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.59
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7