3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-1-(thiomorpholin-4-yl)propan-1-one

• ChemBase编号: 549931
• 分子式: C27H37N3O2S
• 平均质量: 467.66658
• 单一同位素质量: 467.26064844
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)N1CCSCC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCSCC1)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H37N3O2S/c31-27(30-14-18-33-19-15-30)9-8-24-21-28(11-10-26(24)29-12-16-32-17-13-29)20-23-6-3-5-22-4-1-2-7-25(22)23/h1-7,24,26H,8-21H2/t24-,26+/m0/s1
• InChIKey: RJNRZRRVSQCPHN-AZGAKELHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-1-(thiomorpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-1-(thiomorpholin-4-yl)propan-1-one
• 别名: 4-{(3S*,4R*)-1-(1-naphthylmethyl)-3-[3-oxo-3-(4-thiomorpholinyl)propyl]-4-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.320367
• LogD (pH = 7.4): 0.46030435
• Log P: 2.7622125
• 摩尔折射率: 137.836 cm^3
• 极化性: 55.001118 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -1.17
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6