4-methoxy-2-[(4-{1-[(2-methoxyethyl)(pyridin-2-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)methyl]phenol

• ChemBase编号: 444779
• 分子式: C30H39N3O3
• 平均质量: 489.64896
• 单一同位素质量: 489.29914212
• SMILES: c1(CN2CCC(C(N(Cc3ncccc3)CCOC)Cc3ccccc3)CC2)c(ccc(c1)OC)O
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1cc(OC)ccc1O)Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C30H39N3O3/c1-35-19-18-33(23-27-10-6-7-15-31-27)29(20-24-8-4-3-5-9-24)25-13-16-32(17-14-25)22-26-21-28(36-2)11-12-30(26)34/h3-12,15,21,25,29,34H,13-14,16-20,22-23H2,1-2H3
• InChIKey: KTTSSHRRVQSBRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-[(4-{1-[(2-methoxyethyl)(pyridin-2-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)methyl]phenol
• IUPAC传统名: 4-methoxy-2-[(4-{1-[(2-methoxyethyl)(pyridin-2-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)methyl]phenol
• 别名: 4-methoxy-2-[(4-{1-[(2-methoxyethyl)(2-pyridinylmethyl)amino]-2-phenylethyl}-1-piperidinyl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.850738
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5465546
• LogD (pH = 7.4): 1.634645
• Log P: 3.6341116
• 摩尔折射率: 145.3287 cm^3
• 极化性: 56.79413 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.3
• LOG S: -2.75
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 10