(3R,5R)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 324397
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)N(CCCc2n(ccn2)C)C)CNC1)N1CCOCC1
• Canonical SMILES: O=C(N(CCCc1nccn1C)C)[C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H31N5O3/c1-22-7-5-21-17(22)4-3-6-23(2)18(25)15-12-16(14-20-13-15)19(26)24-8-10-27-11-9-24/h5,7,15-16,20H,3-4,6,8-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: WQHYCLQYWHVRTH-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.862843
• LogD (pH = 7.4): -2.6915329
• Log P: -1.0943702
• 摩尔折射率: 102.5584 cm^3
• 极化性: 39.739555 Å^3
• 极化表面积: 79.7 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: 1
• Log P: -1.03
• LOG S: -2.38
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6