1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-3-yl)-3-phenylpropan-1-one

• ChemBase编号: 445339
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: n1c(N(C)C)ccc(CN2CC(C(=O)CCc3ccccc3)CCC2)c1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccc(nc1)N(C)C)CCc1ccccc1
• InChI: InChI=1S/C22H29N3O/c1-24(2)22-13-11-19(15-23-22)16-25-14-6-9-20(17-25)21(26)12-10-18-7-4-3-5-8-18/h3-5,7-8,11,13,15,20H,6,9-10,12,14,16-17H2,1-2H3
• InChIKey: LNFNYLPVNPKFJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-3-yl)-3-phenylpropan-1-one
• IUPAC传统名: 1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-3-yl)-3-phenylpropan-1-one
• 别名: 1-(1-{[6-(dimethylamino)-3-pyridinyl]methyl}-3-piperidinyl)-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 18.978968
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7728946
• LogD (pH = 7.4): 3.5517118
• Log P: 4.237024
• 摩尔折射率: 108.2878 cm^3
• 极化性: 41.311726 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.99
• LOG S: -3.31
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7