(3R,5S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenoxymethyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 423785
• 分子式: C23H34FN5O2
• 平均质量: 431.5467632
• 单一同位素质量: 431.26965357
• SMILES: c1(n(ccn1)C)CN1C[C@H](C(=O)NCCCN(C)C)C[C@@H](C1)COc1cc(F)ccc1
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1nccn1C)C
• InChI: InChI=1S/C23H34FN5O2/c1-27(2)10-5-8-26-23(30)19-12-18(17-31-21-7-4-6-20(24)13-21)14-29(15-19)16-22-25-9-11-28(22)3/h4,6-7,9,11,13,18-19H,5,8,10,12,14-17H2,1-3H3,(H,26,30)/t18-,19+/m0/s1
• InChIKey: JWHNQBUQFBSRGS-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenoxymethyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[3-(dimethylamino)propyl]-5-(3-fluorophenoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-[3-(dimethylamino)propyl]-5-[(3-fluorophenoxy)methyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.071724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7488055
• LogD (pH = 7.4): -0.8792045
• Log P: 1.2640754
• 摩尔折射率: 120.3883 cm^3
• 极化性: 46.30964 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.49
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 9