1-{4-[4-(pyridin-4-yl)piperidin-1-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 480694
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(C(=O)CCC)CCC(N2CCC(CC2)c2ccncc2)CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H29N3O/c1-2-3-19(23)22-14-8-18(9-15-22)21-12-6-17(7-13-21)16-4-10-20-11-5-16/h4-5,10-11,17-18H,2-3,6-9,12-15H2,1H3
• InChIKey: PUYNZEKVTXRPGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(pyridin-4-yl)piperidin-1-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 1-{4-[4-(pyridin-4-yl)piperidin-1-yl]piperidin-1-yl}butan-1-one
• 别名: 1'-butyryl-4-pyridin-4-yl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7975228
• LogD (pH = 7.4): -0.22868621
• Log P: 1.6424912
• 摩尔折射率: 93.567 cm^3
• 极化性: 36.41369 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -1.89
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4