(3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-3-ol

• ChemBase编号: 562721
• 分子式: C24H39N3O
• 平均质量: 385.58596
• 单一同位素质量: 385.30931288
• SMILES: C1(=C(CCCC1(C)C)C)CCN1C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)CCC1=C(C)CCCC1(C)C)CCc1ccccn1
• InChI: InChI=1S/C24H39N3O/c1-19-8-7-13-24(2,3)21(19)11-16-27-17-12-22(23(28)18-27)26(4)15-10-20-9-5-6-14-25-20/h5-6,9,14,22-23,28H,7-8,10-13,15-18H2,1-4H3/t22-,23-/m1/s1
• InChIKey: TZRBFSXMMIPFDZ-DHIUTWEWSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-{methyl[2-(2-pyridinyl)ethyl]amino}-1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.22489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.751944
• LogD (pH = 7.4): 0.73887473
• Log P: 3.2577124
• 摩尔折射率: 117.7479 cm^3
• 极化性: 46.35128 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.64
• LOG S: -3.34
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7