3-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-N-[(3-chlorophenyl)methyl]propanamide

• ChemBase编号: 483618
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: c1(c(nccc1)N)CN1CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)Cc1cccnc1N
• InChI: InChI=1S/C21H27ClN4O/c22-19-5-1-3-17(13-19)14-25-20(27)7-6-16-8-11-26(12-9-16)15-18-4-2-10-24-21(18)23/h1-5,10,13,16H,6-9,11-12,14-15H2,(H2,23,24)(H,25,27)
• InChIKey: HMONQRVASMKCNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-N-[(3-chlorophenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-N-[(3-chlorophenyl)methyl]propanamide
• 别名: 3-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-N-(3-chlorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.870259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07041221
• LogD (pH = 7.4): 1.7001534
• Log P: 2.914034
• 摩尔折射率: 111.152 cm^3
• 极化性: 42.440582 Å^3
• 极化表面积: 71.25 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: 2
• Log P: 2.23
• LOG S: -3.92
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7