N-cycloheptyl-3-[(3S,4R)-4-(morpholin-4-yl)-1-(1-propylpiperidin-4-yl)piperidin-3-yl]propanamide

• ChemBase编号: 862198
• 分子式: C27H50N4O2
• 平均质量: 462.7115
• 单一同位素质量: 462.39337686
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)NC1CCCCCC1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1CC[C@H]([C@H](C1)CCC(=O)NC1CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C27H50N4O2/c1-2-14-29-15-11-25(12-16-29)31-17-13-26(30-18-20-33-21-19-30)23(22-31)9-10-27(32)28-24-7-5-3-4-6-8-24/h23-26H,2-22H2,1H3,(H,28,32)/t23-,26+/m0/s1
• InChIKey: HJDXTKCBSYBLQI-JYFHCDHNSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-3-[(3S,4R)-4-(morpholin-4-yl)-1-(1-propylpiperidin-4-yl)piperidin-3-yl]propanamide
• IUPAC传统名: N-cycloheptyl-3-[(3S,4R)-4-(morpholin-4-yl)-1-(1-propylpiperidin-4-yl)piperidin-3-yl]propanamide
• 别名: N-cycloheptyl-3-[(3S*,4R*)-4-(4-morpholinyl)-1'-propyl-1,4'-bipiperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.046556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6504102
• LogD (pH = 7.4): -0.67387486
• Log P: 2.6134033
• 摩尔折射率: 136.8553 cm^3
• 极化性: 54.02801 Å^3
• 极化表面积: 48.05 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: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.15
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6