N-methyl-N-(1-methylpiperidin-4-yl)-3-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 324350
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: n1(nccc1)c1cc(CN2CC(CCC(=O)N(C3CCN(CC3)C)C)CCC2)ccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C25H37N5O/c1-27-16-11-23(12-17-27)28(2)25(31)10-9-21-7-4-14-29(19-21)20-22-6-3-8-24(18-22)30-15-5-13-26-30/h3,5-6,8,13,15,18,21,23H,4,7,9-12,14,16-17,19-20H2,1-2H3
• InChIKey: MPIBMCVQFIUJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-3-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-3-(1-{[3-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)propanamide
• 别名: N-methyl-N-(1-methyl-4-piperidinyl)-3-{1-[3-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6861625
• LogD (pH = 7.4): -0.36780867
• Log P: 2.4519112
• 摩尔折射率: 127.5101 cm^3
• 极化性: 49.69403 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.98
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7