1-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-phenylethan-1-one

• ChemBase编号: 639855
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)Cc2ccccc2)C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C21H33N3O2/c1-22-8-5-9-23(11-10-22)14-19-12-20(17-25)16-24(15-19)21(26)13-18-6-3-2-4-7-18/h2-4,6-7,19-20,25H,5,8-17H2,1H3/t19-,20+/m1/s1
• InChIKey: WZGVIDGJAXZCFY-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-phenylethanone
• 别名: [(3S*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(phenylacetyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.030066
• LogD (pH = 7.4): -1.5249017
• Log P: 0.6572975
• 摩尔折射率: 106.3685 cm^3
• 极化性: 41.377586 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.61
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5