4-[(6-methylpyridin-3-yl)oxy]-1-{[(1s,4s)-4-aminocyclohexyl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 465397
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C1(C(=O)O)(Oc2cnc(cc2)C)CCN(CC1)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCC(CC1)(Oc1ccc(nc1)C)C(=O)O
• InChI: InChI=1S/C19H29N3O3/c1-14-2-7-17(12-21-14)25-19(18(23)24)8-10-22(11-9-19)13-15-3-5-16(20)6-4-15/h2,7,12,15-16H,3-6,8-11,13,20H2,1H3,(H,23,24)/t15-,16+
• InChIKey: OHFRKHHFUUNBFC-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methylpyridin-3-yl)oxy]-1-{[(1s,4s)-4-aminocyclohexyl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(6-methylpyridin-3-yl)oxy]-1-{[(1s,4s)-4-aminocyclohexyl]methyl}piperidine-4-carboxylic acid
• 别名: 1-[(cis-4-aminocyclohexyl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.148339
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.7434726
• LogD (pH = 7.4): -3.4378557
• Log P: -1.4550557
• 摩尔折射率: 95.6033 cm^3
• 极化性: 37.922623 Å^3
• 极化表面积: 88.68 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: 1.98
• LOG S: -5.49
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 5