4-{4-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]piperidin-1-yl}-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase编号: 677114
• 分子式: C27H37N5O2S
• 平均质量: 495.67998
• 单一同位素质量: 495.26679645
• SMILES: n1c(sc2c1CCCC2)CN(C1CCN(c2ccc(C(=O)N[C@@H]3C(=O)NCCCC3)cc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)C(=O)N[C@H]1CCCCNC1=O)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C27H37N5O2S/c1-31(18-25-29-22-6-2-3-8-24(22)35-25)20-13-16-32(17-14-20)21-11-9-19(10-12-21)26(33)30-23-7-4-5-15-28-27(23)34/h9-12,20,23H,2-8,13-18H2,1H3,(H,28,34)(H,30,33)/t23-/m0/s1
• InChIKey: VVKBEXZXCPBIEL-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]piperidin-1-yl}-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: 4-{4-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]piperidin-1-yl}-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: 4-{4-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-1-piperidinyl}-N-[(3S)-2-oxo-3-azepanyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.87748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.57930046
• LogD (pH = 7.4): 2.344621
• Log P: 3.0544932
• 摩尔折射率: 140.7481 cm^3
• 极化性: 53.368828 Å^3
• 极化表面积: 77.57 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: 2
• Log P: 3.2
• LOG S: -5.56
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6