N-(4-fluorophenyl)-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 605586
• 分子式: C29H34FN3O2
• 平均质量: 475.5975632
• 单一同位素质量: 475.26350556
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)Nc1ccc(F)cc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(Nc1ccc(cc1)F)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C29H34FN3O2/c30-25-9-11-26(12-10-25)31-29(34)13-8-24-21-32(15-14-28(24)33-16-18-35-19-17-33)20-23-6-3-5-22-4-1-2-7-27(22)23/h1-7,9-12,24,28H,8,13-21H2,(H,31,34)/t24-,28+/m0/s1
• InChIKey: CXRQNBCAJWHFKD-RBJSKKJNSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-fluorophenyl)-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(4-fluorophenyl)-3-[(3S*,4R*)-4-(4-morpholinyl)-1-(1-naphthylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.460338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25506893
• LogD (pH = 7.4): 2.0357401
• Log P: 4.337648
• 摩尔折射率: 139.354 cm^3
• 极化性: 54.512455 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 4.49
• LOG S: -3.86
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7