(3R,5S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 626934
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCc2cc3c(OCO3)cc2)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H27N3O5/c24-19(22-4-3-14-1-2-17-18(9-14)28-13-27-17)15-10-16(12-21-11-15)20(25)23-5-7-26-8-6-23/h1-2,9,15-16,21H,3-8,10-13H2,(H,22,24)/t15-,16+/m1/s1
• InChIKey: KSPLAOOZWYYJLZ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.317631
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1452405
• LogD (pH = 7.4): -1.6691391
• Log P: -0.11019809
• 摩尔折射率: 101.5507 cm^3
• 极化性: 39.963097 Å^3
• 极化表面积: 89.13 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: 6
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.49
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5