1-{3-[(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)methyl]phenyl}ethan-1-one

• ChemBase编号: 455002
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(CC(N(CCc2ncccc2)C)CCC1)Cc1cc(C(=O)C)ccc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1cccc(c1)C(=O)C)CCc1ccccn1
• InChI: InChI=1S/C22H29N3O/c1-18(26)20-8-5-7-19(15-20)16-25-13-6-10-22(17-25)24(2)14-11-21-9-3-4-12-23-21/h3-5,7-9,12,15,22H,6,10-11,13-14,16-17H2,1-2H3
• InChIKey: GSYKRRSWMRNTND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)methyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)methyl]phenyl}ethanone
• 别名: 1-{3-[(3-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinyl)methyl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21313842
• LogD (pH = 7.4): 1.5686556
• Log P: 2.7817845
• 摩尔折射率: 106.8667 cm^3
• 极化性: 41.609283 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.06
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7