2-(2-{[(3S)-3-(dimethylamino)azepan-1-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 754425
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(Cc2c(OCC(=O)N3CCCCC3)cccc2)C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)Cc1ccccc1OCC(=O)N1CCCCC1)C
• InChI: InChI=1S/C22H35N3O2/c1-23(2)20-11-6-9-13-24(17-20)16-19-10-4-5-12-21(19)27-18-22(26)25-14-7-3-8-15-25/h4-5,10,12,20H,3,6-9,11,13-18H2,1-2H3/t20-/m0/s1
• InChIKey: VDLXPDLZMPRZRU-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(3S)-3-(dimethylamino)azepan-1-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-{[(3S)-3-(dimethylamino)azepan-1-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethanone
• 别名: (3S)-N,N-dimethyl-1-[2-(2-oxo-2-piperidin-1-ylethoxy)benzyl]azepan-3-amine

理论计算性质

JChem

• Acid pKa: 16.586203
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.137745
• LogD (pH = 7.4): 0.3095775
• Log P: 2.654508
• 摩尔折射率: 110.7374 cm^3
• 极化性: 43.276337 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.01
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6