1-[3-(3-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}phenoxy)-2-hydroxypropyl]piperidin-4-ol

• ChemBase编号: 548557
• 分子式: C25H38N2O3
• 平均质量: 414.58082
• 单一同位素质量: 414.28824309
• SMILES: N1(C(CC=C)(CC=C)CCC1)Cc1cc(OCC(CN2CCC(CC2)O)O)ccc1
• Canonical SMILES: C=CCC1(CCCN1Cc1cccc(c1)OCC(CN1CCC(CC1)O)O)CC=C
• InChI: InChI=1S/C25H38N2O3/c1-3-11-25(12-4-2)13-6-14-27(25)18-21-7-5-8-24(17-21)30-20-23(29)19-26-15-9-22(28)10-16-26/h3-5,7-8,17,22-23,28-29H,1-2,6,9-16,18-20H2
• InChIKey: YYWNQVZHFUNDDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}phenoxy)-2-hydroxypropyl]piperidin-4-ol
• IUPAC传统名: 1-[3-(3-{[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]methyl}phenoxy)-2-hydroxypropyl]piperidin-4-ol
• 别名: 1-(3-{3-[(2,2-diallyl-1-pyrrolidinyl)methyl]phenoxy}-2-hydroxypropyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.04596
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2871537
• LogD (pH = 7.4): -0.7766108
• Log P: 2.8924959
• 摩尔折射率: 123.706 cm^3
• 极化性: 48.356266 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -2.68
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 11