1-(1-methylpiperidin-4-yl)-4-[3-(3-methylpiperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 521418
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C(=O)c2cc(OC3CCN(C4CCN(CC4)C)CC3)ccc2)CC(CCC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C24H37N3O2/c1-19-5-4-12-27(18-19)24(28)20-6-3-7-23(17-20)29-22-10-15-26(16-11-22)21-8-13-25(2)14-9-21/h3,6-7,17,19,21-22H,4-5,8-16,18H2,1-2H3
• InChIKey: QKMOKKUSOWYASM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-4-[3-(3-methylpiperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-4-[3-(3-methylpiperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1'-methyl-4-{3-[(3-methyl-1-piperidinyl)carbonyl]phenoxy}-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5969083
• LogD (pH = 7.4): -0.034608085
• Log P: 2.3825183
• 摩尔折射率: 118.9088 cm^3
• 极化性: 46.013493 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.21
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4