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

• ChemBase编号: 521555
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: C(=O)(N1CC(N(CCc2ncccc2)C)CCC1)C(c1ccccc1)(C)C
• Canonical SMILES: CN(C1CCCN(C1)C(=O)C(c1ccccc1)(C)C)CCc1ccccn1
• InChI: InChI=1S/C23H31N3O/c1-23(2,19-10-5-4-6-11-19)22(27)26-16-9-13-21(18-26)25(3)17-14-20-12-7-8-15-24-20/h4-8,10-12,15,21H,9,13-14,16-18H2,1-3H3
• InChIKey: BYYXFLUMIAYUML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)-2-phenylpropan-1-one
• IUPAC传统名: 2-methyl-1-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)-2-phenylpropan-1-one
• 别名: N-methyl-1-(2-methyl-2-phenylpropanoyl)-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.75777346
• LogD (pH = 7.4): 2.5113506
• Log P: 3.6598985
• 摩尔折射率: 109.9199 cm^3
• 极化性: 43.076298 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.07
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6