2-[methyl(pyridin-4-ylmethyl)amino]-1-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 316071
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)N(CCc1ccccn1)C)Cc1ccncc1
• InChI: InChI=1S/C22H31N5O/c1-25(16-19-8-12-23-13-9-19)18-22(28)27-14-5-7-21(17-27)26(2)15-10-20-6-3-4-11-24-20/h3-4,6,8-9,11-13,21H,5,7,10,14-18H2,1-2H3
• InChIKey: JSPIMZBXVYFRNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-4-ylmethyl)amino]-1-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-4-ylmethyl)amino]-1-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)ethanone
• 别名: N-methyl-1-{[methyl(4-pyridinylmethyl)amino]acetyl}-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1485813
• LogD (pH = 7.4): -0.13260382
• Log P: 1.1248573
• 摩尔折射率: 112.0072 cm^3
• 极化性: 43.68309 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -0.49
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8