(3R,5S)-N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 756447
• 分子式: C19H30N4O3S
• 平均质量: 394.5315
• 单一同位素质量: 394.20386184
• SMILES: n1c(c(sc1CCCNC(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1)C)C
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H30N4O3S/c1-13-14(2)27-17(22-13)4-3-5-21-18(24)15-10-16(12-20-11-15)19(25)23-6-8-26-9-7-23/h15-16,20H,3-12H2,1-2H3,(H,21,24)/t15-,16+/m1/s1
• InChIKey: PLBISINHTCMPLR-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.538846
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0235083
• LogD (pH = 7.4): -1.5461854
• Log P: 0.012771394
• 摩尔折射率: 104.6664 cm^3
• 极化性: 40.63911 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.78
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6