1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one

• ChemBase编号: 455213
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)CCN2CCN(CCC2)C)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CN1CCCN(CC1)CCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H31N3O4/c1-22-7-2-8-23(12-11-22)9-6-21(26)24-10-5-17(18(25)14-24)16-3-4-19-20(13-16)28-15-27-19/h3-4,13,17-18,25H,2,5-12,14-15H2,1H3/t17-,18+/m0/s1
• InChIKey: RKCGAXGBIOJAOD-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.468354
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3416922
• LogD (pH = 7.4): -1.8099394
• Log P: 0.35012713
• 摩尔折射率: 107.1402 cm^3
• 极化性: 42.005688 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.64
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 4