N-[(3-methoxyphenyl)methyl]-3-{1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-3-yl}propanamide

• ChemBase编号: 758894
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: n1c(nc(cc1N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)C)N1CCCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)c1cc(C)nc(n1)N1CCCC1
• InChI: InChI=1S/C25H35N5O2/c1-19-15-23(28-25(27-19)29-12-3-4-13-29)30-14-6-8-20(18-30)10-11-24(31)26-17-21-7-5-9-22(16-21)32-2/h5,7,9,15-16,20H,3-4,6,8,10-14,17-18H2,1-2H3,(H,26,31)
• InChIKey: OODPIASNBQPUTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-{1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-{1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-3-yl}propanamide
• 别名: N-(3-methoxybenzyl)-3-{1-[6-methyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.117785
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1105585
• LogD (pH = 7.4): 3.4091315
• Log P: 3.8440042
• 摩尔折射率: 129.2472 cm^3
• 极化性: 48.377033 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 4.52
• LOG S: -7.09
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7