3-[(3S)-1-benzylpiperidin-3-yl]-1-(6-methoxypyridin-3-yl)urea

• ChemBase编号: 696661
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(N[C@@H]1CN(Cc2ccccc2)CCC1)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)N[C@H]1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-25-18-10-9-16(12-20-18)21-19(24)22-17-8-5-11-23(14-17)13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H2,21,22,24)/t17-/m0/s1
• InChIKey: HQLRWQYTQANKLV-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S)-1-benzylpiperidin-3-yl]-1-(6-methoxypyridin-3-yl)urea
• IUPAC传统名: 3-[(3S)-1-benzylpiperidin-3-yl]-1-(6-methoxypyridin-3-yl)urea
• 别名: N-[(3S)-1-benzylpiperidin-3-yl]-N'-(6-methoxypyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.54891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.064561196
• LogD (pH = 7.4): 1.7089894
• Log P: 2.5288827
• 摩尔折射率: 98.9571 cm^3
• 极化性: 37.563324 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.9
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5