3-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-(2-chloropyridin-3-yl)urea

• ChemBase编号: 494810
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: C(=O)(Nc1c(nccc1)Cl)N[C@H]1[C@H](CN(CC1)C)Cc1ccccc1
• Canonical SMILES: CN1CC[C@H]([C@H](C1)Cc1ccccc1)NC(=O)Nc1cccnc1Cl
• InChI: InChI=1S/C19H23ClN4O/c1-24-11-9-16(15(13-24)12-14-6-3-2-4-7-14)22-19(25)23-17-8-5-10-21-18(17)20/h2-8,10,15-16H,9,11-13H2,1H3,(H2,22,23,25)/t15-,16+/m0/s1
• InChIKey: OWCXDWTVXUGYJN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-(2-chloropyridin-3-yl)urea
• IUPAC传统名: 3-[(3S,4R)-3-benzyl-1-methylpiperidin-4-yl]-1-(2-chloropyridin-3-yl)urea
• 别名: N-[(3S*,4R*)-3-benzyl-1-methylpiperidin-4-yl]-N'-(2-chloropyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.361047
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.28669387
• LogD (pH = 7.4): 1.3932096
• Log P: 2.7921386
• 摩尔折射率: 102.7671 cm^3
• 极化性: 38.828106 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.72
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4